Crystallography Open Database

Information card for entry 4339198

Preview

Coordinates	4339198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 B Cu2 N8 S3 W
Calculated formula	C18 H25 B Cu2 N8 S3 W
Title of publication	Reactions of a tungsten trisulfido complex of hydridotris(3,5-dimethylpyrazol-1-yl)borate (Tp) [Et(4)N][TpWS(3)] with CuX (X = Cl, NCS, or CN): isolation, structures, and third-order NLO properties.
Authors of publication	Wang, Jing; Sun, Zhen-Rong; Deng, Li; Wei, Zheng-Hong; Zhang, Wen-Hua; Zhang, Yong; Lang, Jian-Ping
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	26
Pages of publication	11381 - 11389
a	9.863 ± 0.002 Å
b	12.442 ± 0.003 Å
c	20.895 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2564.1 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0423
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0559
Goodness-of-fit parameter for all reflections included in the refinement	0.918
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
179494 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/91.	4339198.cif
117200	2014-06-14	cif/ Adding structures of 4339198 via cif-deposit CGI script.	4339198.cif