Crystallography Open Database

Information card for entry 7052185

Preview

Coordinates	7052185.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(N-(p-bromophenyl)-N'-(diisopropoxyphosphoryl) thiocarbamido-N',S)nickel(ii)
Chemical name	Bis[N-(p-bromophenyl)-N'-(diisopropoxyphosphoryl) thiocarbamido-N',S]nickel(II)
Formula	C26 H38 Br2 N4 Ni O6 P2 S2
Calculated formula	C26 H38 Br2 N4 Ni O6 P2 S2
SMILES	S1C(=[N](P(=O)(OC(C)C)OC(C)C)[Ni]21SC(=[N]2P(=O)(OC(C)C)OC(C)C)Nc1ccc(Br)cc1)Nc1ccc(Br)cc1
Title of publication	The influence of the intramolecular hydrogen bond on the 1,3-N,S- and 1,5-O,S-coordination of N-phosphoryl-N′-(R)-thioureas with Ni(ii) and Pd(ii)
Authors of publication	Sokolov, Felix D.; Baranov, Sergey V.; Safin, Damir A.; Hahn, F. Ekkehardt; Kubiak, Maria; Pape, Tania; Babashkina, Maria G.; Zabirov, Nail G.; Galezowska, Joanna; Kozlowski, Henryk; Cherkasov, Rafael A.
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	9
Pages of publication	1661
a	10.403 ± 0.002 Å
b	8.304 ± 0.002 Å
c	20.958 ± 0.006 Å
α	90°
β	105.78 ± 0.03°
γ	90°
Cell volume	1742.3 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.126
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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
180075 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/21.	7052185.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052185.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052185.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.	7052185.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052185.cif