Crystallography Open Database

Information card for entry 1512967

Preview

Coordinates	1512967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H29 O3 P S6 Zn
Calculated formula	C39 H29 O3 P S6 Zn
SMILES	[Zn]123([S]=C(O1)c1sccc1)([S]=C(O2)c1sccc1)[S]=C(O3)c1sccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Syntheses and structural studies of heterobimetallic thiocarboxylate complexes containing zinc and copper
Authors of publication	Suryabhan Singh; Jyotsna Chaturvedi; A.S. Aditya; N. Rajasekhar Reddy; Subrato Bhattacharya
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	396
Pages of publication	6 - 9
a	13.0176 ± 0.001 Å
b	13.0176 ± 0.001 Å
c	19.955 ± 0.0014 Å
α	90°
β	90°
γ	120°
Cell volume	2928.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	144
Hermann-Mauguin space group symbol	P 31
Hall space group symbol	P 31
Residual factor for all reflections	0.1834
Residual factor for significantly intense reflections	0.086
Weighted residual factors for significantly intense reflections	0.2121
Weighted residual factors for all reflections included in the refinement	0.294
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
176729 (current)	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 1.	1512967.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512967.cif
91299	2013-12-11	cif/ Adding structures of 1512967 via cif-deposit CGI script.	1512967.cif