Crystallography Open Database

Information card for entry 7052184

Preview

Coordinates	7052184.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Bis(N-(diisopropoxyphosphoryl)-N'-(p-metoxyphenyl) thiocarbamido-N,S)nickel(ii)
Chemical name	Bis[N-(diisopropoxyphosphoryl)-N'-(p-metoxyphenyl) thiocarbamido-N,S]nickel(II)
Formula	C14 H44 N4 Ni O8 P2 S2
Calculated formula	C28 H44 N4 Ni O8 P2 S2
SMILES	C1(=[N]([Ni]2([N](P(=O)(OC(C)C)OC(C)C)=C(Nc3ccc(cc3)OC)S2)S1)P(=O)(OC(C)C)OC(C)C)Nc1ccc(cc1)OC
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	12.194 ± 0.002 Å
b	8.439 ± 0.002 Å
c	16.951 ± 0.003 Å
α	90°
β	91.55 ± 0.03°
γ	90°
Cell volume	1743.7 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1451
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1148
Goodness-of-fit parameter for all reflections included in the refinement	0.924
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.	7052184.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.	7052184.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052184.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052184.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.	7052184.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.	7052184.cif