Crystallography Open Database

Information card for entry 4316508

Preview

Coordinates	4316508.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 N2 O9 S Zn2
Calculated formula	C21 H20 N2 O9 S Zn2
Title of publication	Novel Noncentrosymmetric Zinc Coordination Polymer Containing an Unusual Zinc Carboxylate-Sulfonate Substructure with a (10,3)-d Topology and Its Second-Harmonic-Generation Properties
Authors of publication	Qing-Yan Liu; Yu-Ling Wang; Zeng-Mei Shan; Rong Cao; Yun-Liang Jiang; Zu-Jian Wang; Er-Lei Yang
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	8191 - 8193
a	20.907 ± 0.008 Å
b	7.81 ± 0.003 Å
c	15.367 ± 0.006 Å
α	90°
β	117.41 ± 0.001°
γ	90°
Cell volume	2227.5 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179245 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/65.	4316508.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316508.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316508.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4316508.cif
9711	2011-02-10	../uploads/cif-deposit/cod/cif Adding structures of 4316508 via cif-deposit CGI script.	4316508.cif