Crystallography Open Database

Information card for entry 1518790

Preview

Coordinates	1518790.cif

Structure parameters

Formula	C42 H58 Cl2 N3 O P2 Re2 S6
Calculated formula	C42 H58 Cl2 N3 O P2 Re2 S6
SMILES	[Re]12345([Re]6([Cl]1)([Cl]2)([S]=C(S3)N(CC)CC)([S]=C(S6)N(CC)CC)[P](C[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]=C(S4)N(CC)CC.OCC
Title of publication	Synthesis, structure and spectral properties of dithiocarbamato bridged dirhenium(III,II) complexes: A combined experimental and theoretical study
Authors of publication	Suman Malli; Mrinal Kanti Ghosha; Manoj Mohapatrab; Sudip Mohapatrac; Swarup Chattopadhyaya
Journal of publication	Inorganica Chimica Acta
Year of publication	2015
Journal volume	424
Pages of publication	129 - 135
a	11.441 ± 0.005 Å
b	12.816 ± 0.006 Å
c	19.954 ± 0.009 Å
α	94.244 ± 0.006°
β	105.724 ± 0.005°
γ	116.293 ± 0.005°
Cell volume	2460.3 ± 1.9 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.131
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.	1518790.cif
133604	2015-03-07	cif/ Adding structures of 1518790 via cif-deposit CGI script.	1518790.cif