Crystallography Open Database

Information card for entry 7022852

Preview

Coordinates	7022852.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H72 Cu6 N30 S6
Calculated formula	C66 H72 Cu6 N30 S6
SMILES	c12[n](c(nc(n1)N(C)C)Nc1ccccc1)[Cu]134[Cu]567[S]2[Cu]215[S]1c5[n](c(nc(n5)N(C)C)Nc5ccccc5)[Cu]58([S]9c%10[n](c(nc(n%10)N(C)C)Nc%10ccccc%10)[Cu]15%10[S]7c1[n](c(nc(n1)N(C)C)Nc1ccccc1)[Cu]89%10[S]3c1[n]6c(Nc3ccccc3)nc(n1)N(C)C)[S]4c1[n]2c(nc(n1)N(C)C)Nc1ccccc1
Title of publication	In situ amination and side group effect of multifunctional heterocyclic thione ligand toward discrete and polymeric cluster constructions.
Authors of publication	Hu, Sheng; Yu, Fang-Yong; Zhang, Peng; Lin, Dian-Rong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	21
Pages of publication	7731 - 7740
a	13.1431 ± 0.0008 Å
b	13.4151 ± 0.001 Å
c	13.7079 ± 0.0009 Å
α	62.032 ± 0.002°
β	64.169 ± 0.001°
γ	83.174 ± 0.002°
Cell volume	1910.2 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0912
Weighted residual factors for all reflections included in the refinement	0.1009
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
179933 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/28.	7022852.cif
90362	2013-11-17	cif/ Adding structures of 7022852, 7022853, 7022854 via cif-deposit CGI script.	7022852.cif