Crystallography Open Database

Information card for entry 8102677

Preview

Coordinates	8102677.cif

Structure parameters

Formula	C42 H34 N8 O10 S2 Zn
Calculated formula	C42 H34 N8 O10 S2 Zn
Title of publication	Crystal structure of bis[(hydrogen 5-methylisophthalato)-(2,5-bis(4-pyridyl)-1,3,4-thiadiazole)]zinc(II) dihydrate, Zn(C9H7O4)2(C12H8N4S)2 · 2H2O
Authors of publication	Guan-Feng Li; Xin-Hong Chang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	2
Pages of publication	31
a	35.004 ± 0.004 Å
b	8.1439 ± 0.0009 Å
c	15.7788 ± 0.0017 Å
α	90°
β	112.011 ± 0.001°
γ	90°
Cell volume	4170.2 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0455
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0794
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102677.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102677.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102677.cif
13416	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102677 via cif-deposit CGI script.	8102677.cif