Crystallography Open Database

Information card for entry 4507839

Preview

Coordinates	4507839.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H83 B2 Cu6 N23 S6 W2
Calculated formula	C55 H74 B2 Cu6 N20 S6 W2
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	30.404 ± 0.006 Å
b	19.657 ± 0.004 Å
c	19.683 ± 0.004 Å
α	90°
β	127.63 ± 0.03°
γ	90°
Cell volume	9316 ± 5 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	0.0963
Residual factor for significantly intense reflections	0.069
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1855
Goodness-of-fit parameter for all reflections included in the refinement	1.18
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.	4507839.cif
87112	2013-07-14	cif/ Adding structures of 4507835, 4507836, 4507837, 4507838, 4507839 via cif-deposit CGI script.	4507839.cif