Crystallography Open Database

Information card for entry 4075510

Preview

Coordinates	4075510.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H30 Cu2 I2 Mo2 S4
Calculated formula	C20 H30 Cu2 I2 Mo2 S4
Title of publication	Synthesis of Two Heterobimetallic Cluster Isomers [(η5-C5Me5)2Mo2(μ3-S)3S(CuI)2] and [(η5-C5Me5)2Mo2(μ3-S)4(CuI)2] fromtrans-[(η5-C5Me5)2Mo2(μ-S)2S2] and Theirtrans-to-cisIsomerization, Structures, and Third-Order NLO Properties
Authors of publication	Ren, Zhi-Gang; Li, Hong-Xi; Liu, Guang-Fei; Zhang, Wen-Hua; Lang, Jian-Ping; Zhang, Yong; Song, Ying-Lin
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	18
Pages of publication	4351
a	21.656 ± 0.003 Å
b	15.7285 ± 0.0013 Å
c	8.4351 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2873.1 ± 0.6 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	6
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0263
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0508
Goodness-of-fit parameter for all reflections included in the refinement	1.227
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178644 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/55.	4075510.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4075510.cif
49281	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4075510 via cif-deposit CGI script.	4075510.cif