Crystallography Open Database

Information card for entry 4507835

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Structure parameters

Formula	C38 H57 B Cu2 F12 N10 P2 S3 W
Calculated formula	C38 H57 B Cu2 F12 N10 P2 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	19.913 ± 0.004 Å
b	16.786 ± 0.003 Å
c	15.83 ± 0.003 Å
α	90°
β	101.76 ± 0.03°
γ	90°
Cell volume	5180.3 ± 1.8 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	0.0563
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0959
Weighted residual factors for all reflections included in the refinement	0.1039
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4507835.cif
179614	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.	4507835.cif
87112	2013-07-14	cif/ Adding structures of 4507835, 4507836, 4507837, 4507838, 4507839 via cif-deposit CGI script.	4507835.cif