Crystallography Open Database

Information card for entry 7019451

7019450 << 7019451 >> 7019452

Preview

Coordinates	7019451.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H30 Ni O2 P2 S
Calculated formula	C37 H30 Ni O2 P2 S
SMILES	[Ni]12([P](Oc3c2c(O[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)Sc1ccc(cc1)C
Title of publication	Substituent effects on Ni-S bond dissociation energies and kinetic stability of nickel arylthiolate complexes supported by a bis(phosphinite)-based pincer ligand.
Authors of publication	Zhang, Jie; Adhikary, Anubendu; King, Krista M.; Krause, Jeanette A.; Guan, Hairong
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	26
Pages of publication	7959 - 7968
a	14.8305 ± 0.0004 Å
b	9.1267 ± 0.0002 Å
c	24.2462 ± 0.0006 Å
α	90°
β	105.642 ± 0.001°
γ	90°
Cell volume	3160.27 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
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	0.0519
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179898 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/94.	7019451.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019451.cif
62871	2012-07-09	cif/ Adding structures of 7019451, 7019452, 7019453, 7019454, 7019455, 7019456, 7019457, 7019458 via cif-deposit CGI script.	7019451.cif