bento_search 1.3.0 → 1.4.2
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- checksums.yaml +4 -4
- data/README.md +42 -2
- data/app/controllers/bento_search/search_controller.rb +1 -1
- data/app/models/bento_search/author.rb +6 -4
- data/app/models/bento_search/link.rb +8 -5
- data/app/models/bento_search/multi_searcher.rb +1 -1
- data/app/models/bento_search/registrar.rb +2 -1
- data/app/models/bento_search/result_item.rb +37 -21
- data/app/models/bento_search/results/serialization.rb +136 -0
- data/app/models/bento_search/results.rb +46 -1
- data/app/models/bento_search/search_engine.rb +22 -17
- data/app/search_engines/bento_search/eds_engine.rb +1 -1
- data/app/search_engines/bento_search/journal_tocs_for_journal.rb +21 -3
- data/lib/bento_search/version.rb +1 -1
- data/lib/bento_search.rb +5 -2
- data/test/search_engines/journal_tocs_for_journal_test.rb +117 -93
- data/test/search_engines/search_engine_test.rb +1 -1
- data/test/unit/serialization_test.rb +249 -0
- data/test/vcr_cassettes/journal_tocs/empty_results_on_bad_ISSN.yml +19 -25
- data/test/vcr_cassettes/journal_tocs/error_on_bad_registered_email.yml +19 -26
- data/test/vcr_cassettes/journal_tocs/error_on_error_response.yml +33 -37
- data/test/vcr_cassettes/journal_tocs/fetch_xml_with_hits.yml +308 -305
- data/test/vcr_cassettes/journal_tocs/fills_out_metadata.yml +515 -377
- data/test/vcr_cassettes/journal_tocs/smoke_test.yml +308 -305
- data/test/vcr_cassettes/journal_tocs/sorts_by_date.yml +922 -0
- metadata +7 -6
- data/test/dummy/db/test.sqlite3 +0 -0
- data/test/dummy/log/test.log +0 -164426
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uri: http://www.journaltocs.ac.uk/api/journals/1600-5740?output=articles&user=nobody@example.com
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!binary "Q29udGVudC1UeXBl":
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Date:
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- Tue, 01 Sep 2015 21:20:11 GMT
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- Apache
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\r\n xmlns:prism=\"http://prismstandard.org/namespaces/1.2/basic/\"
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\r\n\t\t\t\t xmlns:dc=\"http://purl.org/dc/elements/1.1/\" \r\n\t\t\t\t xmlns:mn=\"http://usefulinc.com/rss/manifest/\"\r\n\t\t\t\t
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xmlns:content=\"http://purl.org/rss/1.0/modules/content/\" \r\n\t\t\t\t xmlns=\"http://purl.org/rss/1.0/\">\n\n
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\ <channel rdf:about=\"http://www.journaltocs.hw.ac.uk/api/journals\">\r\n
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\ <title>JournalTOCs API - Acta Crystallographica Section B Structural
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\ <description><![CDATA[Your query: 1600-5740 has returned
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are listed in alphabetical order per journal (maximum number of returned
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is 3000).]]></description>\r\n <dc:publisher>JournalTOCs API</dc:publisher>\r\n
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\ <title>JournalTOCs API - Acta Crystallographica Section B: Structural
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Science, Crystal Engineering and Materials (11 articles)</title>\r\n <link>http://www.journaltocs.ac.uk/api/journals/1600-5740</link>\r\n
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\ <description><![CDATA[Your query: 1600-5740 has returned 11 articles.
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They are listed in alphabetical order per journal (maximum number of returned
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items is 3000).]]></description>\r\n <dc:publisher>JournalTOCs API</dc:publisher>\r\n
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\ <dc:creator>JOURNALTOCS API PROJECT</dc:creator>\r\n\t\t<dc:coverage>1</dc:coverage>\r\n
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\ <image rdf:resource=\"http://www.journaltocs.
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\ <image rdf:resource=\"http://www.journaltocs.ac.uk/images/jtocslogo.gif\"
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rdf:resource=\"http://dx.doi.org/10.1107/S2052520615011191\" />\n<rdf:li rdf:resource=\"http://dx.doi.org/10.1107/S2052520615010410\"
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rdf:resource=\"http://dx.doi.org/10.1107/S2052520615010872\" />\n<rdf:li rdf:resource=\"http://dx.doi.org/10.1107/S2052520615013505\"
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/>\n<rdf:li rdf:resource=\"http://dx.doi.org/10.1107/S2052520615011312\" />\n<rdf:li
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+
rdf:resource=\"http://dx.doi.org/10.1107/S2052520615010203\" />\n<rdf:li rdf:resource=\"http://dx.doi.org/10.1107/S2052520615010835\"
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/>\n<rdf:li rdf:resource=\"http://dx.doi.org/10.1107/S2052520615011579\" />\n\r\n
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+
\ </rdf:Seq>\r\n </items>\r\n </channel>\r\n <item rdf:about=\"http://dx.doi.org/10.1107/S2052520615008422\">\n<title>Structural
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and energy insights on solid-state complexes with trimethoprim: a combined
|
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theoretical and experimental investigation</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?dk5035</link>\r\n<description>We
|
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+
present here a new structure of a 1:1 salt of trimethoprim with hemifumarate,
|
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highlighted by single-crystal X-ray diffraction and computational conformational
|
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studies. This salt was formed during cocrystallization assays conducted to
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combine trimethoprim and other APIs whose combination exhibits interesting
|
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properties. Theoretical in vacuo investigations have been performed on the
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organic salt through a DFT two-dimensional conformational scan of torsion
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angles between the two aromatic moieties of trimethoprim. The evaluation of
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relative energies for hydrogen-bond interactions in the structure has also
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been performed. Comparison with conformational data from structures implying
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trimethoprim retrieved from the Cambridge Structural Database (CSD) shows
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good agreement with theoretical results, proving the validity of vacuum ab
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initio calculations in describing the energetic landscape of the molecule
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and thereby gain initial insight into the prediction process for possible
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new conformations and therefore potential new polymorphs.</description>\r\n<dc:identifier>DOI
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10.1107/S2052520615008422</dc:identifier>\r\n<dc:creator>Tilborg</dc:creator>\n<dc:creator>A.</dc:creator>\n<dc:creator>Carletta,
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\ A.</dc:creator>\n<dc:creator>Wouters, J.</dc:creator>\n<dc:subject>trimethoprim;
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single-crystal X-ray diffraction; organic salt; ab initio conformational study;
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powder X-ray diffraction; density functional theory</dc:subject>\n<dc:date>2015-07-14</dc:date>\n<dc:publisher>International
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Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
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Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>0</prism:startingPage>\n<prism:endingPage>0</prism:endingPage>\n<prism:publicationDate>2015-07-14</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
|
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href=\"http://scripts.iucr.org/cgi-bin/paper?dk5035\"><b>Structural and energy
|
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71
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+
insights on solid-state complexes with trimethoprim: a combined theoretical
|
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and experimental investigation</b></A><br />Tilborg A.; Carletta, A.; Wouters,
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\ J.<br /><i>Acta Crystallographica Section B: Structural Science, Crystal
|
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74
|
+
Engineering and Materials, Vol. 71, No. 4 (2015) pp. 0 - 0</i><br />We present
|
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+
here a new structure of a 1:1 salt of trimethoprim with hemifumarate, highlighted
|
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76
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+
by single-crystal X-ray diffraction and computational conformational studies.
|
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77
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This salt was formed during cocrystallization assays conducted to combine
|
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trimethoprim and other APIs whose combination exhibits interesting properties.
|
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Theoretical in vacuo investigations have been performed on the organic salt
|
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+
through a DFT two-dimensional conformational scan of torsion angles between
|
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the two aromatic moieties of trimethoprim. The evaluation of relative energies
|
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for hydrogen-bond interactions in the structure has also been performed. Comparison
|
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|
+
with conformational data from structures implying trimethoprim retrieved from
|
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84
|
+
the Cambridge Structural Database (CSD) shows good agreement with theoretical
|
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85
|
+
results, proving the validity of vacuum ab initio calculations in describing
|
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+
the energetic landscape of the molecule and thereby gain initial insight into
|
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the prediction process for possible new conformations and therefore potential
|
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|
+
new polymorphs.</p>]]></content:encoded>\r\n</item>\n<item rdf:about=\"http://dx.doi.org/10.1107/S2052520615008859\">\n<title>Non-centrosymmetric
|
|
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|
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crystals of new N-benzylideneaniline derivatives as potential materials for
|
|
90
|
+
non-linear optics</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?ao5005</link>\r\n<description>Three
|
|
91
|
+
new N-benzylideneaniline derivatives [p-nitrobenzylidene-p-phenylamineaniline
|
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|
+
(I), 2,4-dinitrobenzylidene-p-phenylamineaniline (II) and p-dinitrobenzylidene-p-diethylamineaniline
|
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93
|
+
(III)] containing electron–push–pull groups have been prepared.
|
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94
|
+
They present a planar N-benzylideneaniline core and neighbouring functional
|
|
95
|
+
atoms, which are related through an efficient intramolecular charge transfer
|
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96
|
+
(CT). Two of the derivatives crystallize in non-centrosymmetric space groups,
|
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|
+
a necessary condition for non-linear optical (NLO) responses. The NLO properties
|
|
98
|
+
were calculated for the molecular conformations determined by single-crystal
|
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99
|
+
X-ray diffraction as well as for the four molecules packed into each corresponding
|
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100
|
+
unit cell, using a quantum-chemical method at the cam-B3LYP/NLO-V level of
|
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101
|
+
theory. As expected from antiparallel face-to-face stacking through centrosymmetry,
|
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102
|
+
the main NLO descriptors – namely, the first hyperpolarizability (βtot)
|
|
103
|
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and its projection on the dipole moment direction (βvec) – are
|
|
104
|
+
almost zero for the tetramer of derivative III. Interestingly, the calculated
|
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105
|
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first hyperpolarizability decreases in the non-centrosymmetric unit-cell content
|
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|
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of derivative II when compared to its single molecule, which may be related
|
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to its molecular pillaring, similar to that observed in derivative III. On
|
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|
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the other hand, a desirable magnification of the NLO properties was found
|
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|
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for packed units of derivative I, which may be a consequence of its parallel
|
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|
+
face-to-tail stacking with the CT vectors of all molecules pointing in the
|
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|
+
same direction. Moreover, the CT vector of compound I makes an angle of θ
|
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|
+
= 33.6° with its crystal polar axis, resulting in a higher-order parameter
|
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(cos3θ = 0.6) compared with the other derivatives. This is in line with
|
|
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the higher macroscopic second-order NLO response predicted for derivative
|
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I, βtot = 120.4 × 10−30 e.s.u.</description>\r\n<dc:identifier>DOI
|
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10.1107/S2052520615008859</dc:identifier>\r\n<dc:creator>Souza</dc:creator>\n<dc:creator>T.E.</dc:creator>\n<dc:creator>Rosa,
|
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\ I.M.L.</dc:creator>\n<dc:creator>Legendre, A.O.</dc:creator>\n<dc:creator>Paschoal,
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\ D.</dc:creator>\n<dc:creator>Maia, L.J.Q.</dc:creator>\n<dc:creator>Dos
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Santos, H.F.</dc:creator>\n<dc:creator>Matins, F.T.</dc:creator>\n<dc:creator>Doriguetto,
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\ A.C.</dc:creator>\n<dc:subject>non-linear optics; N-benzylideneaniline derivatives;
|
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non-centrosymmetric crystals; electron–push–pull</dc:subject>\n<dc:date>2015-07-14</dc:date>\n<dc:publisher>International
|
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Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
|
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Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>0</prism:startingPage>\n<prism:endingPage>0</prism:endingPage>\n<prism:publicationDate>2015-07-14</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
|
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href=\"http://scripts.iucr.org/cgi-bin/paper?ao5005\"><b>Non-centrosymmetric
|
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crystals of new N-benzylideneaniline derivatives as potential materials for
|
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+
non-linear optics</b></A><br />Souza T.E.; Rosa, I.M.L.; Legendre, A.O.;
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Paschoal, D.; Maia, L.J.Q.; Dos Santos, H.F.; Matins, F.T.; Doriguetto,
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\ A.C.<br /><i>Acta Crystallographica Section B: Structural Science, Crystal
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Engineering and Materials, Vol. 71, No. 4 (2015) pp. 0 - 0</i><br />Three
|
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new N-benzylideneaniline derivatives [p-nitrobenzylidene-p-phenylamineaniline
|
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|
+
(I), 2,4-dinitrobenzylidene-p-phenylamineaniline (II) and p-dinitrobenzylidene-p-diethylamineaniline
|
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|
+
(III)] containing electron–push–pull groups have been prepared.
|
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133
|
+
They present a planar N-benzylideneaniline core and neighbouring functional
|
|
134
|
+
atoms, which are related through an efficient intramolecular charge transfer
|
|
135
|
+
(CT). Two of the derivatives crystallize in non-centrosymmetric space groups,
|
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|
+
a necessary condition for non-linear optical (NLO) responses. The NLO properties
|
|
137
|
+
were calculated for the molecular conformations determined by single-crystal
|
|
138
|
+
X-ray diffraction as well as for the four molecules packed into each corresponding
|
|
139
|
+
unit cell, using a quantum-chemical method at the cam-B3LYP/NLO-V level of
|
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140
|
+
theory. As expected from antiparallel face-to-face stacking through centrosymmetry,
|
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141
|
+
the main NLO descriptors – namely, the first hyperpolarizability (βtot)
|
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142
|
+
and its projection on the dipole moment direction (βvec) – are
|
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143
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+
almost zero for the tetramer of derivative III. Interestingly, the calculated
|
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first hyperpolarizability decreases in the non-centrosymmetric unit-cell content
|
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of derivative II when compared to its single molecule, which may be related
|
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+
to its molecular pillaring, similar to that observed in derivative III. On
|
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147
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+
the other hand, a desirable magnification of the NLO properties was found
|
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148
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+
for packed units of derivative I, which may be a consequence of its parallel
|
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149
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+
face-to-tail stacking with the CT vectors of all molecules pointing in the
|
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same direction. Moreover, the CT vector of compound I makes an angle of θ
|
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= 33.6° with its crystal polar axis, resulting in a higher-order parameter
|
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(cos3θ = 0.6) compared with the other derivatives. This is in line with
|
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153
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the higher macroscopic second-order NLO response predicted for derivative
|
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I, βtot = 120.4 × 10−30 e.s.u.</p>]]></content:encoded>\r\n</item>\n<item
|
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rdf:about=\"http://dx.doi.org/10.1107/S2052520615011191\">\n<title>From a
|
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binary salt to salt co-crystals of antibacterial agent lomefloxacin with improved
|
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solubility and bioavailability</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?um5002</link>\r\n<description>The
|
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cocrystallization of lomefloxacin (Lf) with barbituric acid (HBA) and/or isophthalic
|
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acid (H2ip) leads to novel binary and ternary salts via hydrogen-bonding recognition.
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X-ray single-crystal diffraction analyses show that zwitterionic lomefloxacin
|
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can adjust itself to fulfill a different supramolecular array in either binary
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salts or ternary salt co-crystals, formulated as [HLf]·[Hip]·H2O
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(1), [HLf]·[BA]·[HBA]·H2O (2) and [HLf]·[BA]·[H2ip]·CH3OH·H2O
|
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(3). These pharmaceutical agents present uniform charge-assisted hydrogen-bonding
|
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networks between HLf cations and acidic coformers with the lattice capturing
|
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water molecules. Structural comparison of (2) and (3) indicated that a delicate
|
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balance of geometries and hydrogen-bonding partners is required for stacking
|
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to favor the formation of ternary salt co-crystals. Cocrystallization was
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able to overcome the water insolubility of lomefloxacin. Both the salt co-crystals
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display enhanced solubility and better pharmaceutical applicability.</description>\r\n<dc:identifier>DOI
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10.1107/S2052520615011191</dc:identifier>\r\n<dc:creator>Zhang</dc:creator>\n<dc:creator>Z.-;H.</dc:creator>\n<dc:creator>Zhang,
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\ Q.</dc:creator>\n<dc:creator>Zhang, Q.-;Q.</dc:creator>\n<dc:creator>Chen,
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\ C.</dc:creator>\n<dc:creator>He, M.-;Y.</dc:creator>\n<dc:creator>Chen,
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\ Q.</dc:creator>\n<dc:creator>Song, G.-;Q.</dc:creator>\n<dc:creator>Xuan,
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\ X.-;P.</dc:creator>\n<dc:creator>Huang, X.-;F.</dc:creator>\n<dc:subject>cocrystallization;
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salt co-crystals; active pharmaceutical ingredients (APIs); lomefloxacin;
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solubility</dc:subject>\n<dc:date>2015-07-14</dc:date>\n<dc:publisher>International
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Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
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Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>0</prism:startingPage>\n<prism:endingPage>0</prism:endingPage>\n<prism:publicationDate>2015-07-14</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
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href=\"http://scripts.iucr.org/cgi-bin/paper?um5002\"><b>From a binary salt
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to salt co-crystals of antibacterial agent lomefloxacin with improved solubility
|
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and bioavailability</b></A><br />Zhang Z.-H.; Zhang, Q.; Zhang, Q.-Q.; Chen,
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\ C.; He, M.-Y.; Chen, Q.; Song, G.-Q.; Xuan, X.-P.; Huang, X.-F.<br
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/><i>Acta Crystallographica Section B: Structural Science, Crystal Engineering
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and Materials, Vol. 71, No. 4 (2015) pp. 0 - 0</i><br />The cocrystallization
|
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of lomefloxacin (Lf) with barbituric acid (HBA) and/or isophthalic acid (H2ip)
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leads to novel binary and ternary salts via hydrogen-bonding recognition.
|
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X-ray single-crystal diffraction analyses show that zwitterionic lomefloxacin
|
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can adjust itself to fulfill a different supramolecular array in either binary
|
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salts or ternary salt co-crystals, formulated as [HLf]·[Hip]·H2O
|
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(1), [HLf]·[BA]·[HBA]·H2O (2) and [HLf]·[BA]·[H2ip]·CH3OH·H2O
|
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(3). These pharmaceutical agents present uniform charge-assisted hydrogen-bonding
|
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networks between HLf cations and acidic coformers with the lattice capturing
|
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water molecules. Structural comparison of (2) and (3) indicated that a delicate
|
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balance of geometries and hydrogen-bonding partners is required for stacking
|
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to favor the formation of ternary salt co-crystals. Cocrystallization was
|
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able to overcome the water insolubility of lomefloxacin. Both the salt co-crystals
|
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display enhanced solubility and better pharmaceutical applicability.</p>]]></content:encoded>\r\n</item>\n<item
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rdf:about=\"http://dx.doi.org/10.1107/S2052520615010410\">\n<title>How does
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binding of imidazole-based inhibitors to heme oxygenase-1 influence their
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conformation? Insights combining crystal structures and molecular modelling</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?lo5002</link>\r\n<description>Heme
|
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oxygenase-1 (HO-1) inhibition is associated with antitumor activity. Imidazole-based
|
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analogues show effective and selective inhibitory potency of HO-1. In this
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work, five single-crystal structures of four imidazole-based compounds are
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presented, with an in-depth structural analysis. In order to study the influence
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of the conformation of the ligands on binding to protein, conformational data
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from crystallography are compared with quantum mechanics analysis and molecular
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docking studies. Molecular docking of imidazole-based analogues in the active
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site of HO-1 is in good agreement with the experimental structures. Inhibitors
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interact with the heme cofactor and a hydrophobic pocket (Met34, Phe37, Val50,
|
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Leu147 and Phe214) in the HO-1 binding site. An alternate binding mode can
|
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be hypothesized for some inhibitors in the series.</description>\r\n<dc:identifier>DOI
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10.1107/S2052520615010410</dc:identifier>\r\n<dc:creator>Carletta</dc:creator>\n<dc:creator>A.</dc:creator>\n<dc:creator>Tilborg,
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\ A.</dc:creator>\n<dc:creator>Moineaux, L.</dc:creator>\n<dc:creator>de
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Ruyck, J.</dc:creator>\n<dc:creator>Basile, L.</dc:creator>\n<dc:creator>Salerno,
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\ L.</dc:creator>\n<dc:creator>Romeo, G.</dc:creator>\n<dc:creator>Wouters,
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\ J.</dc:creator>\n<dc:creator>Guccione, S.</dc:creator>\n<dc:subject>imidazole-based
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heme oxygenase inhibitors; molecular docking; ab initio optimization; anticancer
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drugs</dc:subject>\n<dc:date>2015-07-14</dc:date>\n<dc:publisher>International
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Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
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Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>0</prism:startingPage>\n<prism:endingPage>0</prism:endingPage>\n<prism:publicationDate>2015-07-14</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
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href=\"http://scripts.iucr.org/cgi-bin/paper?lo5002\"><b>How does binding
|
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of imidazole-based inhibitors to heme oxygenase-1 influence their conformation?
|
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Insights combining crystal structures and molecular modelling</b></A><br />Carletta
|
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A.; Tilborg, A.; Moineaux, L.; de Ruyck, J.; Basile, L.; Salerno, L.;
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Romeo, G.; Wouters, J.; Guccione, S.<br /><i>Acta Crystallographica Section
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B: Structural Science, Crystal Engineering and Materials, Vol. 71, No. 4 (2015)
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pp. 0 - 0</i><br />Heme oxygenase-1 (HO-1) inhibition is associated with antitumor
|
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activity. Imidazole-based analogues show effective and selective inhibitory
|
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potency of HO-1. In this work, five single-crystal structures of four imidazole-based
|
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+
compounds are presented, with an in-depth structural analysis. In order to
|
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study the influence of the conformation of the ligands on binding to protein,
|
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conformational data from crystallography are compared with quantum mechanics
|
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analysis and molecular docking studies. Molecular docking of imidazole-based
|
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analogues in the active site of HO-1 is in good agreement with the experimental
|
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structures. Inhibitors interact with the heme cofactor and a hydrophobic pocket
|
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(Met34, Phe37, Val50, Leu147 and Phe214) in the HO-1 binding site. An alternate
|
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binding mode can be hypothesized for some inhibitors in the series.</p>]]></content:encoded>\r\n</item>\n<item
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rdf:about=\"http://dx.doi.org/10.1107/S2052520615011300\">\n<title>Intermolecular
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interactions of proton transfer compounds: synthesis, crystal structure and
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Hirshfeld surface analysis</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?xk5021</link>\r\n<description>Three
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new proton transfer compounds, [2-ammonio-5-methylcarboxybenzene perchlorate
|
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(1), (C8H10NO2+·ClO4−), 4-(ammoniomethyl)carboxybenzene nitrate
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(2), (C8H10NO2+·NO3−), and 4-(ammoniomethyl)carboxybenzene perchlorate
|
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(3), (C8H10NO2+·ClO4−)], have been synthesized, their IR modes
|
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of vibrations have been assigned and their crystal structures studied by means
|
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+
of single-crystal X-ray diffraction. Their asymmetric units consist of one
|
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cation and one anion for both compounds (1) and (2). However, the crystal
|
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structure of compound (3) is based on a pair of cations and a pair of anions
|
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in its asymmetric unit. The three-dimensional Hirshfeld surface analysis and
|
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251
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+
the two-dimensional fingerprint maps revealed that the three structures are
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dominated by H...O/O...H and H...H contacts. The strongest hydrogen-bonding
|
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interactions are associated with O—H...O and N—H...O constituting
|
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the highest fraction of approximately 50%, followed by those of the H...H
|
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type contributing 20%. Other close contacts are also present, including weak
|
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C...H/H...C contacts (with about 10%).</description>\r\n<dc:identifier>DOI
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10.1107/S2052520615011300</dc:identifier>\r\n<dc:creator>Direm</dc:creator>\n<dc:creator>A.</dc:creator>\n<dc:creator>Altomare,
|
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+
\ A.</dc:creator>\n<dc:creator>Moliterni, A.</dc:creator>\n<dc:creator>Benali-;Cherif,
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259
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+
\ N.</dc:creator>\n<dc:subject>crystal engineering; proton-transfer compounds;
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hydrogen-bonding frameworks; graph-set; Hirshfeld surface analysis</dc:subject>\n<dc:date>2015-07-14</dc:date>\n<dc:publisher>International
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Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
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262
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Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>0</prism:startingPage>\n<prism:endingPage>0</prism:endingPage>\n<prism:publicationDate>2015-07-14</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
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href=\"http://scripts.iucr.org/cgi-bin/paper?xk5021\"><b>Intermolecular interactions
|
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of proton transfer compounds: synthesis, crystal structure and Hirshfeld surface
|
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+
analysis</b></A><br />Direm A.; Altomare, A.; Moliterni, A.; Benali-Cherif,
|
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\ N.<br /><i>Acta Crystallographica Section B: Structural Science, Crystal
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Engineering and Materials, Vol. 71, No. 4 (2015) pp. 0 - 0</i><br />Three
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new proton transfer compounds, [2-ammonio-5-methylcarboxybenzene perchlorate
|
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(1), (C8H10NO2+·ClO4−), 4-(ammoniomethyl)carboxybenzene nitrate
|
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(2), (C8H10NO2+·NO3−), and 4-(ammoniomethyl)carboxybenzene perchlorate
|
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271
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(3), (C8H10NO2+·ClO4−)], have been synthesized, their IR modes
|
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272
|
+
of vibrations have been assigned and their crystal structures studied by means
|
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273
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+
of single-crystal X-ray diffraction. Their asymmetric units consist of one
|
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+
cation and one anion for both compounds (1) and (2). However, the crystal
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structure of compound (3) is based on a pair of cations and a pair of anions
|
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+
in its asymmetric unit. The three-dimensional Hirshfeld surface analysis and
|
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277
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+
the two-dimensional fingerprint maps revealed that the three structures are
|
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dominated by H...O/O...H and H...H contacts. The strongest hydrogen-bonding
|
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279
|
+
interactions are associated with O—H...O and N—H...O constituting
|
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280
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+
the highest fraction of approximately 50%, followed by those of the H...H
|
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281
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+
type contributing 20%. Other close contacts are also present, including weak
|
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C...H/H...C contacts (with about 10%).</p>]]></content:encoded>\r\n</item>\n<item
|
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rdf:about=\"http://dx.doi.org/10.1107/S2052520615010872\">\n<title>Is there
|
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284
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+
any point in making co-crystals?</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?bm5074</link>\r\n<description>Many
|
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aspects of co-crystals, including their synthesis, characterization and possible
|
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286
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+
applications, are receiving considerable attention from academia and industry
|
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alike. The question is, can this interdisciplinary activity be trasnslated
|
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into new fundamental insight and new solid forms of high-value materials with
|
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improved performances.</description>\r\n<dc:identifier>DOI 10.1107/S2052520615010872</dc:identifier>\r\n<dc:creator>Aaker&#xF6;y</dc:creator>\n<dc:creator>C.</dc:creator>\n<dc:subject>co-crystals;
|
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+
crystal engineering; hydrogen bonds; halogen bonds</dc:subject>\n<dc:date>2015-07-14</dc:date>\n<dc:publisher>International
|
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+
Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
|
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292
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+
Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>0</prism:startingPage>\n<prism:endingPage>0</prism:endingPage>\n<prism:publicationDate>2015-07-14</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
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href=\"http://scripts.iucr.org/cgi-bin/paper?bm5074\"><b>Is there any point
|
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+
in making co-crystals?</b></A><br />Aakeröy C.<br /><i>Acta Crystallographica
|
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Section B: Structural Science, Crystal Engineering and Materials, Vol. 71,
|
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+
No. 4 (2015) pp. 0 - 0</i><br />Many aspects of co-crystals, including their
|
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synthesis, characterization and possible applications, are receiving considerable
|
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attention from academia and industry alike. The question is, can this interdisciplinary
|
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activity be trasnslated into new fundamental insight and new solid forms of
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+
high-value materials with improved performances.</p>]]></content:encoded>\r\n</item>\n<item
|
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rdf:about=\"http://dx.doi.org/10.1107/S2052520615013505\">\n<title>Charge
|
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302
|
+
density and optical properties of multicomponent crystals containing active
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303
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+
pharmaceutical ingredients or their analogues</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?dq5012</link>\r\n<description>Active
|
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304
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+
pharmaceutical ingredients (APIs), through their favourable donor/acceptor
|
|
305
|
+
spatial distribution and synthon formation flexibility, are attractive building
|
|
306
|
+
blocks in modern materials crystallography. The optical properties of a crystal
|
|
307
|
+
strongly depend on two factors, i.e. the spatial distribution of molecules
|
|
308
|
+
in the crystal structure and the electronic properties of molecular building
|
|
309
|
+
blocks (dipole moments, polarizabilities, hyperpolarizabilities). Although
|
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310
|
+
the latter are easy to predict through ab initio calculations, the former
|
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311
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+
are not. Only a combination of experimental and theoretical charge density
|
|
312
|
+
studies together with prediction and measurement of optical properties enable
|
|
313
|
+
full analysis of the obtained functional material in terms of its usefulness
|
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314
|
+
in practical applications. This article presents design strategies of optical
|
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315
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+
materials based on selected pharmaceutical molecules. Factors that contribute
|
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316
|
+
to molecular recognition in the four selected polar/chiral crystal phases
|
|
317
|
+
(derived through charge density and Hirshfeld surfaces analysis) have been
|
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318
|
+
determined. Theoretically predicted optical properties of the molecular/ionic
|
|
319
|
+
building blocks as well as bulk effects have been confirmed experimentally.
|
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320
|
+
This research is a first step in the design of novel optical materials based
|
|
321
|
+
on push–pull molecules and APIs.</description>\r\n<dc:identifier>DOI
|
|
322
|
+
10.1107/S2052520615013505</dc:identifier>\r\n<dc:creator>Gryl</dc:creator>\n<dc:creator>M.</dc:creator>\n<dc:subject>crystal
|
|
323
|
+
engineering; active pharmaceutical ingredients; charge density studies; optical
|
|
324
|
+
properties; ab initio calculations</dc:subject>\n<dc:date>2015-07-24</dc:date>\n<dc:publisher>International
|
|
325
|
+
Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
|
|
326
|
+
Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>392</prism:startingPage>\n<prism:endingPage>405</prism:endingPage>\n<prism:publicationDate>2015-07-24</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
|
|
327
|
+
href=\"http://scripts.iucr.org/cgi-bin/paper?dq5012\"><b>Charge density and
|
|
328
|
+
optical properties of multicomponent crystals containing active pharmaceutical
|
|
329
|
+
ingredients or their analogues</b></A><br />Gryl M.<br /><i>Acta Crystallographica
|
|
330
|
+
Section B: Structural Science, Crystal Engineering and Materials, Vol. 71,
|
|
331
|
+
No. 4 (2015) pp. 392 - 405</i><br />Active pharmaceutical ingredients (APIs),
|
|
332
|
+
through their favourable donor/acceptor spatial distribution and synthon formation
|
|
333
|
+
flexibility, are attractive building blocks in modern materials crystallography.
|
|
334
|
+
The optical properties of a crystal strongly depend on two factors, i.e. the
|
|
335
|
+
spatial distribution of molecules in the crystal structure and the electronic
|
|
336
|
+
properties of molecular building blocks (dipole moments, polarizabilities,
|
|
337
|
+
hyperpolarizabilities). Although the latter are easy to predict through ab
|
|
338
|
+
initio calculations, the former are not. Only a combination of experimental
|
|
339
|
+
and theoretical charge density studies together with prediction and measurement
|
|
340
|
+
of optical properties enable full analysis of the obtained functional material
|
|
341
|
+
in terms of its usefulness in practical applications. This article presents
|
|
342
|
+
design strategies of optical materials based on selected pharmaceutical molecules.
|
|
343
|
+
Factors that contribute to molecular recognition in the four selected polar/chiral
|
|
344
|
+
crystal phases (derived through charge density and Hirshfeld surfaces analysis)
|
|
345
|
+
have been determined. Theoretically predicted optical properties of the molecular/ionic
|
|
346
|
+
building blocks as well as bulk effects have been confirmed experimentally.
|
|
347
|
+
This research is a first step in the design of novel optical materials based
|
|
348
|
+
on push–pull molecules and APIs.</p>]]></content:encoded>\r\n</item>\n<item
|
|
349
|
+
rdf:about=\"http://dx.doi.org/10.1107/S2052520615011312\">\n<title>A novel
|
|
350
|
+
characterization of organic molecular crystal structures for the purpose of
|
|
351
|
+
crystal engineering</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?xk5020</link>\r\n<description>A
|
|
352
|
+
novel analytical approach is proposed for the characterization of organic
|
|
353
|
+
molecular crystal structures where close packing is an important factor. It
|
|
354
|
+
requires the identification of a unique reference axis within the crystal,
|
|
355
|
+
along which three-dimensional space is divided into close-packed blocks (CPB)
|
|
356
|
+
and junction zones (JZ). The degree of close packing along the reference axis
|
|
357
|
+
is quantified by a two-dimensional packing function, ϕ2D, of symmetry
|
|
358
|
+
determined by the space group. Values of ϕ2D reflect the degree of area-filling
|
|
359
|
+
in planes perpendicular to this axis. The requirement of close packing within
|
|
360
|
+
CPB allows the planar structures perpendicular to the reference axis to be
|
|
361
|
+
analysed as tessellations of area-filling molecular-based cells (MBC), which
|
|
362
|
+
are generally hexagonal. The form of these cells reflects the molecular shape
|
|
363
|
+
in the cross-section, since their vertices are given by the centres of the
|
|
364
|
+
voids between molecules. There are two basic types of MBC, Type 1, of glide
|
|
365
|
+
or pseudo-glide symmetry, and Type 2, which is formed by lattice translations
|
|
366
|
+
alone and generally requires a short unit-cell axis. MBC at layers of special
|
|
367
|
+
symmetry are used to characterize the structures in terms of equivalent ellipses
|
|
368
|
+
with parameters aell, bell and χell. The ratio aell/bell allows the
|
|
369
|
+
established α, β, γ classification to be integrated into
|
|
370
|
+
the current framework. The values of parameters aell and bell arising from
|
|
371
|
+
all the structures considered, polynuclear aromatic hydrocarbons (PAH), substituted
|
|
372
|
+
anthracenes and anthraquinones (SAA) and 2-benzyl-5-benzylidene (BBCP) are
|
|
373
|
+
mapped onto a universal curve. The division of three-dimensional space into
|
|
374
|
+
CPB and JZ is fundamentally useful for crystal engineering, since the structural
|
|
375
|
+
perturbations brought about by substitution at hydrogen positions located
|
|
376
|
+
within JZ are minimal. A contribution is also made to ongoing debate concerning
|
|
377
|
+
the adoption of polar space groups, isomorphism and polymorphism.</description>\r\n<dc:identifier>DOI
|
|
378
|
+
10.1107/S2052520615011312</dc:identifier>\r\n<dc:creator>Thomas</dc:creator>\n<dc:creator>N.W.</dc:creator>\n<dc:subject>crystal
|
|
379
|
+
engineering; organic molecular crystal; two-dimensional packing fraction;
|
|
380
|
+
molecular-based cell; tessellation</dc:subject>\n<dc:date>2015-07-24</dc:date>\n<dc:publisher>International
|
|
381
|
+
Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
|
|
382
|
+
Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>463</prism:startingPage>\n<prism:endingPage>477</prism:endingPage>\n<prism:publicationDate>2015-07-24</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
|
|
383
|
+
href=\"http://scripts.iucr.org/cgi-bin/paper?xk5020\"><b>A novel characterization
|
|
384
|
+
of organic molecular crystal structures for the purpose of crystal engineering</b></A><br
|
|
385
|
+
/>Thomas N.W.<br /><i>Acta Crystallographica Section B: Structural Science,
|
|
386
|
+
Crystal Engineering and Materials, Vol. 71, No. 4 (2015) pp. 463 - 477</i><br
|
|
387
|
+
/>A novel analytical approach is proposed for the characterization of organic
|
|
388
|
+
molecular crystal structures where close packing is an important factor. It
|
|
389
|
+
requires the identification of a unique reference axis within the crystal,
|
|
390
|
+
along which three-dimensional space is divided into close-packed blocks (CPB)
|
|
391
|
+
and junction zones (JZ). The degree of close packing along the reference axis
|
|
392
|
+
is quantified by a two-dimensional packing function, ϕ2D, of symmetry
|
|
393
|
+
determined by the space group. Values of ϕ2D reflect the degree of area-filling
|
|
394
|
+
in planes perpendicular to this axis. The requirement of close packing within
|
|
395
|
+
CPB allows the planar structures perpendicular to the reference axis to be
|
|
396
|
+
analysed as tessellations of area-filling molecular-based cells (MBC), which
|
|
397
|
+
are generally hexagonal. The form of these cells reflects the molecular shape
|
|
398
|
+
in the cross-section, since their vertices are given by the centres of the
|
|
399
|
+
voids between molecules. There are two basic types of MBC, Type 1, of glide
|
|
400
|
+
or pseudo-glide symmetry, and Type 2, which is formed by lattice translations
|
|
401
|
+
alone and generally requires a short unit-cell axis. MBC at layers of special
|
|
402
|
+
symmetry are used to characterize the structures in terms of equivalent ellipses
|
|
403
|
+
with parameters aell, bell and χell. The ratio aell/bell allows the
|
|
404
|
+
established α, β, γ classification to be integrated into
|
|
405
|
+
the current framework. The values of parameters aell and bell arising from
|
|
406
|
+
all the structures considered, polynuclear aromatic hydrocarbons (PAH), substituted
|
|
407
|
+
anthracenes and anthraquinones (SAA) and 2-benzyl-5-benzylidene (BBCP) are
|
|
408
|
+
mapped onto a universal curve. The division of three-dimensional space into
|
|
409
|
+
CPB and JZ is fundamentally useful for crystal engineering, since the structural
|
|
410
|
+
perturbations brought about by substitution at hydrogen positions located
|
|
411
|
+
within JZ are minimal. A contribution is also made to ongoing debate concerning
|
|
412
|
+
the adoption of polar space groups, isomorphism and polymorphism.</p>]]></content:encoded>\r\n</item>\n<item
|
|
413
|
+
rdf:about=\"http://dx.doi.org/10.1107/S2052520615010203\">\n<title>Anomalous
|
|
414
|
+
X-ray diffraction study of Pr-substituted BaCeO3 − δ</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?zb5046</link>\r\n<description>The
|
|
415
|
+
effect of Pr doping on the crystal structure and site occupancy was studied
|
|
416
|
+
for the nominally synthesized BaCe1 − xPrxO3 − δ
|
|
417
|
+
(x = 0, 0.2, 0.4, 0.6 and 0.8) perovskites using anomalous X-ray powder diffraction
|
|
418
|
+
(AXRD) data and Rietveld analysis. Crystal structure parameters were accurately
|
|
419
|
+
determined using 10 000 eV photons, and the Pr occupancy was
|
|
420
|
+
refined using data collected with 5962 eV photons, close to the Pr LIII
|
|
421
|
+
absorption edge. BaCe1 − xPrxO3 − δ
|
|
422
|
+
crystallizes in the Pnma (No. 62) space group for all x values. Pr cations
|
|
423
|
+
are mainly located at the Ce sites (perovskites B site), but a small fraction
|
|
424
|
+
of them increasingly substitute some of the Ba ions at the A site as Pr content
|
|
425
|
+
increases. The Pr doping introduces electronic defects (Pr+3/Pr+4) and oxygen
|
|
426
|
+
vacancies needed for H2O incorporation and H-ionic conductivity. A decrease
|
|
427
|
+
in the orthorhombic distortion would produce the opposite effects on the electronic
|
|
428
|
+
and ionic mobility. The electronic mobility should increase due to an improvement
|
|
429
|
+
in the overlap of the (Ce/Pr)4f–O2p orbital, while the proton mobility
|
|
430
|
+
should decrease as a consequence of a larger hopping distance.</description>\r\n<dc:identifier>DOI
|
|
431
|
+
10.1107/S2052520615010203</dc:identifier>\r\n<dc:creator>Basbus</dc:creator>\n<dc:creator>J.F.</dc:creator>\n<dc:creator>Caneiro,
|
|
432
|
+
\ A.</dc:creator>\n<dc:creator>Suescun, L.</dc:creator>\n<dc:creator>Lamas,
|
|
433
|
+
\ D.G.</dc:creator>\n<dc:creator>Mogni, L.V.</dc:creator>\n<dc:subject>anomalous
|
|
434
|
+
X-ray diffraction; synchrotron X-ray diffraction; electronic and ionic mobility;
|
|
435
|
+
proton conductor; solid oxide fuel cells</dc:subject>\n<dc:date>2015-07-24</dc:date>\n<dc:publisher>International
|
|
436
|
+
Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
|
|
437
|
+
Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>455</prism:startingPage>\n<prism:endingPage>462</prism:endingPage>\n<prism:publicationDate>2015-07-24</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
|
|
438
|
+
href=\"http://scripts.iucr.org/cgi-bin/paper?zb5046\"><b>Anomalous X-ray diffraction
|
|
439
|
+
study of Pr-substituted BaCeO3 − δ</b></A><br />Basbus
|
|
440
|
+
J.F.; Caneiro, A.; Suescun, L.; Lamas, D.G.; Mogni, L.V.<br /><i>Acta
|
|
441
|
+
Crystallographica Section B: Structural Science, Crystal Engineering and Materials,
|
|
442
|
+
Vol. 71, No. 4 (2015) pp. 455 - 462</i><br />The effect of Pr doping on the
|
|
443
|
+
crystal structure and site occupancy was studied for the nominally synthesized
|
|
444
|
+
BaCe1 − xPrxO3 − δ (x = 0,
|
|
445
|
+
0.2, 0.4, 0.6 and 0.8) perovskites using anomalous X-ray powder diffraction
|
|
446
|
+
(AXRD) data and Rietveld analysis. Crystal structure parameters were accurately
|
|
447
|
+
determined using 10 000 eV photons, and the Pr occupancy was
|
|
448
|
+
refined using data collected with 5962 eV photons, close to the Pr LIII
|
|
449
|
+
absorption edge. BaCe1 − xPrxO3 − δ
|
|
450
|
+
crystallizes in the Pnma (No. 62) space group for all x values. Pr cations
|
|
451
|
+
are mainly located at the Ce sites (perovskites B site), but a small fraction
|
|
452
|
+
of them increasingly substitute some of the Ba ions at the A site as Pr content
|
|
453
|
+
increases. The Pr doping introduces electronic defects (Pr+3/Pr+4) and oxygen
|
|
454
|
+
vacancies needed for H2O incorporation and H-ionic conductivity. A decrease
|
|
455
|
+
in the orthorhombic distortion would produce the opposite effects on the electronic
|
|
456
|
+
and ionic mobility. The electronic mobility should increase due to an improvement
|
|
457
|
+
in the overlap of the (Ce/Pr)4f–O2p orbital, while the proton mobility
|
|
458
|
+
should decrease as a consequence of a larger hopping distance.</p>]]></content:encoded>\r\n</item>\n<item
|
|
459
|
+
rdf:about=\"http://dx.doi.org/10.1107/S2052520615010835\">\n<title>Crystal
|
|
460
|
+
structure and phase transition in (NH4)3WO2F5: from dynamic to static orientational
|
|
461
|
+
disorder</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?bp5078</link>\r\n<description>Single
|
|
462
|
+
crystals of tungsten double salt (NH4)3WO2F5 = (NH4)3[WO2F4]F have been synthesized
|
|
463
|
+
by solid-state reaction or from fluoride solution and its crystal structures
|
|
464
|
+
at 296 and 193 K were determined by X-ray diffraction. At room temperature,
|
|
465
|
+
the crystal structure of the compound is dynamically disordered with the ligand
|
|
466
|
+
atoms statistically distributed on two positions (6e and 24m) of the Pm3m
|
|
467
|
+
unit cell [a = 6.0298 (1) Å], and the tungsten atom dynamically
|
|
468
|
+
disordered on 12 orientations forming a spatial cuboctahedron [W12] that enables
|
|
469
|
+
the real geometry of cis-WO2F4 octahedron to be determined with two short
|
|
470
|
+
W—O distances. On cooling, the compound undergoes a first-order phase
|
|
471
|
+
transition with the symmetry change Pm3m → Pa3 and a doubling of the
|
|
472
|
+
unit-cell parameter [a = 11.9635 (7) Å]. The ligand F(O)
|
|
473
|
+
atoms statistically occupy two general 24d sites and form W1X6 and W2X6 octahedra,
|
|
474
|
+
in which the O and F atoms are not crystallographically different that means
|
|
475
|
+
a static orientational disorder of (NH4)3WO2F5.</description>\r\n<dc:identifier>DOI
|
|
476
|
+
10.1107/S2052520615010835</dc:identifier>\r\n<dc:creator>Udovenko</dc:creator>\n<dc:creator>A.</dc:creator>\n<dc:creator>Laptash,
|
|
477
|
+
\ N.</dc:creator>\n<dc:subject>ammonium dioxopentafluorotungstate; double
|
|
478
|
+
salt; orientational disorder; statics and dynamics</dc:subject>\n<dc:date>2015-07-24</dc:date>\n<dc:publisher>International
|
|
479
|
+
Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
|
|
480
|
+
Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>478</prism:startingPage>\n<prism:endingPage>483</prism:endingPage>\n<prism:publicationDate>2015-07-24</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
|
|
481
|
+
href=\"http://scripts.iucr.org/cgi-bin/paper?bp5078\"><b>Crystal structure
|
|
482
|
+
and phase transition in (NH4)3WO2F5: from dynamic to static orientational
|
|
483
|
+
disorder</b></A><br />Udovenko A.; Laptash, N.<br /><i>Acta Crystallographica
|
|
484
|
+
Section B: Structural Science, Crystal Engineering and Materials, Vol. 71,
|
|
485
|
+
No. 4 (2015) pp. 478 - 483</i><br />Single crystals of tungsten double salt
|
|
486
|
+
(NH4)3WO2F5 = (NH4)3[WO2F4]F have been synthesized by solid-state reaction
|
|
487
|
+
or from fluoride solution and its crystal structures at 296 and 193 K
|
|
488
|
+
were determined by X-ray diffraction. At room temperature, the crystal structure
|
|
489
|
+
of the compound is dynamically disordered with the ligand atoms statistically
|
|
490
|
+
distributed on two positions (6e and 24m) of the Pm3m unit cell [a = 6.0298 (1) Å],
|
|
491
|
+
and the tungsten atom dynamically disordered on 12 orientations forming a
|
|
492
|
+
spatial cuboctahedron [W12] that enables the real geometry of cis-WO2F4 octahedron
|
|
493
|
+
to be determined with two short W—O distances. On cooling, the compound
|
|
494
|
+
undergoes a first-order phase transition with the symmetry change Pm3m →
|
|
495
|
+
Pa3 and a doubling of the unit-cell parameter [a = 11.9635 (7) Å].
|
|
496
|
+
The ligand F(O) atoms statistically occupy two general 24d sites and form
|
|
497
|
+
W1X6 and W2X6 octahedra, in which the O and F atoms are not crystallographically
|
|
498
|
+
different that means a static orientational disorder of (NH4)3WO2F5.</p>]]></content:encoded>\r\n</item>\n<item
|
|
499
|
+
rdf:about=\"http://dx.doi.org/10.1107/S2052520615011579\">\n<title>An alternative
|
|
500
|
+
empirical model for the relationship between the bond valence and the thermal
|
|
501
|
+
expansion rate of chemical bonds</title>\r\n<link>http://scripts.iucr.org/cgi-bin/paper?xk5023</link>\r\n<description>The
|
|
502
|
+
relationship between the bond valence s and the thermal expansion rate of
|
|
503
|
+
chemical bonds (dr/dT) has been closely approximated by using the alternative
|
|
504
|
+
three-parameter empirical model (dr/dT) = (u + vs)–1/w, where u, v
|
|
505
|
+
and w are the refinable parameters. Unlike the s–(dr/dT) model developed
|
|
506
|
+
by Brown et al. [(1997), Acta Cryst. B53, 750–761], this alternative
|
|
507
|
+
model can be optimized for particular s–(dr/dT) datasets in the least-squares
|
|
508
|
+
refinement procedure. For routine calculations of the thermal expansion rates
|
|
509
|
+
of chemical bonds, the alternative model with the parameters u = −63.9,
|
|
510
|
+
v = 2581.0 and w = 0.647 can be recommended.</description>\r\n<dc:identifier>DOI
|
|
511
|
+
10.1107/S2052520615011579</dc:identifier>\r\n<dc:creator>Sidey</dc:creator>\n<dc:creator>V.</dc:creator>\n<dc:subject>bond
|
|
512
|
+
valence model; thermal expansion</dc:subject>\n<dc:date>2015-07-24</dc:date>\n<dc:publisher>International
|
|
513
|
+
Union of Crystallography (IUCr)</dc:publisher>\n<prism:PublicationName>Acta
|
|
514
|
+
Crystallographica Section B: Structural Science, Crystal Engineering and Materials</prism:PublicationName>\n<prism:volume>71</prism:volume>\n<prism:number>4</prism:number>\n<prism:startingPage>484</prism:startingPage>\n<prism:endingPage>487</prism:endingPage>\n<prism:publicationDate>2015-07-24</prism:publicationDate>\n<content:encoded><![CDATA[<p><a
|
|
515
|
+
href=\"http://scripts.iucr.org/cgi-bin/paper?xk5023\"><b>An alternative empirical
|
|
516
|
+
model for the relationship between the bond valence and the thermal expansion
|
|
517
|
+
rate of chemical bonds</b></A><br />Sidey V.<br /><i>Acta Crystallographica
|
|
518
|
+
Section B: Structural Science, Crystal Engineering and Materials, Vol. 71,
|
|
519
|
+
No. 4 (2015) pp. 484 - 487</i><br />The relationship between the bond valence
|
|
520
|
+
s and the thermal expansion rate of chemical bonds (dr/dT) has been closely
|
|
521
|
+
approximated by using the alternative three-parameter empirical model (dr/dT)
|
|
522
|
+
= (u + vs)–1/w, where u, v and w are the refinable parameters. Unlike
|
|
523
|
+
the s–(dr/dT) model developed by Brown et al. [(1997), Acta Cryst.
|
|
524
|
+
B53, 750–761], this alternative model can be optimized for particular
|
|
525
|
+
s–(dr/dT) datasets in the least-squares refinement procedure. For routine
|
|
526
|
+
calculations of the thermal expansion rates of chemical bonds, the alternative
|
|
527
|
+
model with the parameters u = −63.9, v = 2581.0 and w = 0.647 can be
|
|
528
|
+
recommended.</p>]]></content:encoded>\r\n</item>\n\r\n\t\r\n <rdf:Description
|
|
529
|
+
rdf:ID=\"manifest\">\r\n <mn:channels>\r\n <rdf:Seq>\r\n <rdf:li
|
|
530
|
+
rdf:resource=\"http://www.journaltocs.hw.ac.uk/api/journals\" />\r\n </rdf:Seq>\r\n
|
|
531
|
+
\ </mn:channels>\r\n </rdf:Description>\r\n\r\n</rdf:RDF>"
|
|
394
532
|
http_version:
|
|
395
|
-
recorded_at:
|
|
396
|
-
recorded_with: VCR 2.3
|
|
533
|
+
recorded_at: Tue, 01 Sep 2015 21:20:11 GMT
|
|
534
|
+
recorded_with: VCR 2.9.3
|