Crystallography Open Database

Information card for entry 4503077

Preview

Coordinates	4503077.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H40 Cu Mo N3 O S3
Calculated formula	C17 H40 Cu Mo N3 O S3
SMILES	[Mo]12([Cu](S1)(S2)C#N)(=S)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Binuclear Cluster-to-Cluster-Based Supramolecular Compounds: Design, Assembly, and Enhanced Third-Order Nonlinear Optical Performances of {[Et4N]2[MoOS3Cu2(μ-CN)]2·2aniline}nand {[Et4N]4[MoOS3Cu3CN(μ′-CN)]2(μ-CN)2}n
Authors of publication	Zhang, Wen-Hua; Song, Ying-Lin; Zhang, Yong; Lang, Jian-Ping
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	1
Pages of publication	253
a	11.753 ± 0.0012 Å
b	16.8295 ± 0.0016 Å
c	13.3393 ± 0.0012 Å
α	90°
β	104.118 ± 0.003°
γ	90°
Cell volume	2558.8 ± 0.4 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179561 (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 4/50/30.	4503077.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503077.cif
41333	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503077 via cif-deposit CGI script.	4503077.cif