Crystallography Open Database

Information card for entry 7027519

Preview

Coordinates	7027519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H46 Cl2 Cu2 N8 O4 S4
Calculated formula	C40 H46 Cl2 Cu2 N8 O4 S4
SMILES	CN(C(NC(=O)c1ccccc1)=[S][Cu]12(Cl)[S](=C(N(C)C)NC(=O)c3ccccc3)[Cu]2([S]=C(NC(=O)c2ccccc2)N(C)C)([S]1=C(N(C)C)NC(=O)c1ccccc1)Cl)C
Title of publication	Simultaneous formation of both novel bis(μ-sulfur)- and bis(μ-oxo)bridged copper(II) dimers by reaction of N-benzoyl-N ′,N ′-dimethylthiourea (HL) with CuCl2. Syntheses, crystal structures and magnetic properties of [{CuL(HL)Cl}2] and [{CuL2}2] †
Authors of publication	Che, De-Ji; Li, Gang; Yao, Xiao-Lan; Zhou, Da-Peng
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2683
a	21.637 ± 0.004 Å
b	26.29 ± 0.005 Å
c	9.109 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	5181.5 ± 1.8 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	7
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.1635
Residual factor for significantly intense reflections	0.107
Weighted residual factors for all reflections	0.1945
Weighted residual factors for significantly intense reflections	0.1737
Goodness-of-fit parameter for all reflections	1.257
Goodness-of-fit parameter for significantly intense reflections	1.312
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
179981 (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 7/02/75.	7027519.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7027519.cif
95436	2014-01-28	cif/ Adding structures of 7027518, 7027519 via cif-deposit CGI script.	7027519.cif