Crystallography Open Database

Information card for entry 7001164

Preview

Coordinates	7001164.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H92 B2 Cl4 Cu4 N18 S10 W2
Calculated formula	C54 H92 B2 Cl4 Cu4 N18 S10 W2
SMILES	Cc1[n]2[W]34567([n]8c(cc(n8[BH](n2c(C)c1)n1[n]3c(C)cc1C)C)C)S[Cu]127([N]#CS[Cu]378([N]#CS2)S[W]29%10%117([n]7c(cc(C)n7[BH](n7c(C)cc([n]27)C)n2[n]9c(cc2C)C)C)[S]3[Cu]8%11(N=C=S)S%10)[S]4[Cu]61(N=C=S)S5.[N+](CC)(CC)(CC)CC.C(CCl)Cl.[N+](CC)(CC)(CC)CC.C(CCl)Cl
Title of publication	Stepwise addition of CuNCS onto [Et4N][Tp*WS3]: Design, syntheses, structures and third-order nonlinear optical properties
Authors of publication	Wei, Zhen-Hong; Li, Hong-Xi; Ren, Zhi-Gang; Lang, Jian-Ping; Zhang, Yong; Sun, Zhen-Rong
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	18
Pages of publication	3425 - 3433
a	11.076 ± 0.002 Å
b	16.195 ± 0.003 Å
c	23.192 ± 0.005 Å
α	90°
β	99.2 ± 0.03°
γ	90°
Cell volume	4106.6 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0721
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.19
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
179708 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/11.	7001164.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7001164.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7001164.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7001164.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7001164.cif