Crystallography Open Database

Information card for entry 1512969

Preview

Coordinates	1512969.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H47 Cu O4 P2 S6 Zn
Calculated formula	C55 H47 Cu O4 P2 S6 Zn
SMILES	s1c(ccc1)C1S[Cu]2([S](C(=O)c3sccc3)[Zn]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=1)OC(=[S]2)c1sccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.O1CCCC1
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	10.553 ± 0.005 Å
b	20.054 ± 0.005 Å
c	25.727 ± 0.005 Å
α	90 ± 0.005°
β	92.567 ± 0.005°
γ	90 ± 0.005°
Cell volume	5439 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0901
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1448
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	1512969.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1512969.cif
91301	2013-12-11	cif/ Adding structures of 1512969 via cif-deposit CGI script.	1512969.cif