Crystallography Open Database

Information card for entry 4507836

Preview

Coordinates	4507836.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 B Cu2 F6 N11 P S3 W
Calculated formula	C34 H40 B Cu2 F6 N11 P S3 W
Title of publication	Novel [Tp*WS3Cu2]-Based Coordination Compounds: Assembly, Crystal Structures, and Third-Order Nonlinear Optical Properties
Authors of publication	Xu, Cheng; Zhang, Zhi-Yuan; Ren, Zhi-Gang; Zhou, Li-Kuan; Li, Hong-Xi; Wang, Hui-Fang; Sun, Zhen-Rong; Lang, Jian-Ping
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	6
Pages of publication	2530
a	13.179 ± 0.003 Å
b	19.463 ± 0.004 Å
c	17.204 ± 0.003 Å
α	90°
β	103.49 ± 0.03°
γ	90°
Cell volume	4291.1 ± 1.6 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	9
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	0.1041
Residual factor for significantly intense reflections	0.0774
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.171
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
179614 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78.	4507836.cif
87112	2013-07-14	cif/ Adding structures of 4507835, 4507836, 4507837, 4507838, 4507839 via cif-deposit CGI script.	4507836.cif