Crystallography Open Database

Information card for entry 7019452

7019451 << 7019452 >> 7019453

Preview

Coordinates	7019452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 Cl Ni O2 P2 S
Calculated formula	C36 H27 Cl Ni O2 P2 S
SMILES	[Ni]12([P](Oc3c2c(O[P]1(c1ccccc1)c1ccccc1)ccc3)(c1ccccc1)c1ccccc1)Sc1ccc(Cl)cc1
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	14.7575 ± 0.0003 Å
b	9.1218 ± 0.0002 Å
c	24.1885 ± 0.0005 Å
α	90°
β	105.398 ± 0.001°
γ	90°
Cell volume	3139.25 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0374
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0851
Weighted residual factors for all reflections included in the refinement	0.0888
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	7019452.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019452.cif
62871	2012-07-09	cif/ Adding structures of 7019451, 7019452, 7019453, 7019454, 7019455, 7019456, 7019457, 7019458 via cif-deposit CGI script.	7019452.cif