Crystallography Open Database

Information card for entry 4082257

Preview

Coordinates	4082257.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H34 F3 N Ni O5 P2 S
Calculated formula	C21 H34 F3 N Ni O5 P2 S
SMILES	[Ni]12([P](Oc3c2c(O[P]1(C(C)C)C(C)C)ccc3)(C(C)C)C(C)C)[N]#CC.C(S(=O)(=O)[O-])(F)(F)F
Title of publication	New Pincer-Type Diphosphinito (POCOP) Complexes of Nickel
Authors of publication	Pandarus, Valerica; Zargarian, Davit
Journal of publication	Organometallics
Year of publication	2007
Journal volume	26
Journal issue	17
Pages of publication	4321
a	20.0267 ± 0.0004 Å
b	12.6735 ± 0.0002 Å
c	33.2826 ± 0.0006 Å
α	90°
β	102.516 ± 0.001°
γ	90°
Cell volume	8246.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0521
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1056
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
178711 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/22.	4082257.cif
99257	2014-01-30	cif/ Adding structures of 4082257 via cif-deposit CGI script.	4082257.cif