Crystallography Open Database

Information card for entry 4507838

Preview

Coordinates	4507838.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H29 B Cu2 N9 S3 W
Calculated formula	C23 H26 B Cu2 N9 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	18.016 ± 0.004 Å
b	11.681 ± 0.002 Å
c	29.185 ± 0.006 Å
α	90°
β	99.71 ± 0.03°
γ	90°
Cell volume	6054 ± 2 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0805
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
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.	4507838.cif
87112	2013-07-14	cif/ Adding structures of 4507835, 4507836, 4507837, 4507838, 4507839 via cif-deposit CGI script.	4507838.cif