Crystallography Open Database

Information card for entry 7211068

Preview

Coordinates	7211068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H36 N4 Ni O6 P2 S2
Calculated formula	C32 H36 N4 Ni O6 P2 S2
SMILES	C1(NC(C)C)=[S][Ni]2([S]=C(NC(C)C)N2P(=O)(Oc2ccccc2)Oc2ccccc2)N1P(=O)(Oc1ccccc1)Oc1ccccc1
Title of publication	Experimental and theoretical investigations of the NiII complex with N-phosphorylated thiourea iPrNHC(S)NHP(O)(OPh)2
Authors of publication	Safin, Damir A.; Babashkina, Maria G.; Robeyns, Koen; Mitoraj, Mariusz P.; Kubisiak, Piotr; Brela, Mateusz; Garcia, Yann
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	39
Pages of publication	7845
a	12.06 ± 0.002 Å
b	10.7171 ± 0.001 Å
c	13.9639 ± 0.0013 Å
α	90°
β	90.435 ± 0.011°
γ	90°
Cell volume	1804.8 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0507
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0976
Weighted residual factors for all reflections included in the refinement	0.1049
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
180441 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/10.	7211068.cif
90197	2013-11-17	cif/ Adding structures of 7211066, 7211067, 7211068 via cif-deposit CGI script.	7211068.cif