Crystallography Open Database

Information card for entry 1512968

Preview

Coordinates	1512968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H45 Cu O3 P2 S3 Zn
Calculated formula	C57 H45 Cu O3 P2 S3 Zn
SMILES	[Zn]12([S](C(=O)c3ccccc3)[Cu](SC(=[O]1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)SC(=[O]2)c1ccccc1)[P](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	12.2553 ± 0.0006 Å
b	14.0872 ± 0.0004 Å
c	29.2874 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	5056.3 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1186
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
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.	1512968.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512968.cif
91300	2013-12-11	cif/ Adding structures of 1512968 via cif-deposit CGI script.	1512968.cif