Crystallography Open Database

Information card for entry 8102788

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Coordinates	8102788.cif

Structure parameters

Formula	C48 H42 N8 O8 S2 Zn
Calculated formula	C48 H42 N8 O8 S2 Zn
Title of publication	Crystal structure of catena-bis(hydrogen 5-tert-butylisophthalato)-[2,5-bis(4-pyridyl)-1,3,4-thiadiazole]zinc(II) — 2,5-bis(4-pyridyl)-1,3,4-thiadiazole (1:1), Zn(C12H13O4)2(C12H8N4S) · C12H8N4S
Authors of publication	Ya-Zhou Xu; Wei-Ping Tang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2010
Journal volume	225
Journal issue	3
Pages of publication	444
a	7.203 ± 0.0009 Å
b	17.855 ± 0.002 Å
c	37.092 ± 0.004 Å
α	90°
β	94.22 ± 0.002°
γ	90°
Cell volume	4757.5 ± 0.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	8102788.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.	8102788.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102788.cif
13527	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102788 via cif-deposit CGI script.	8102788.cif