Crystallography Open Database

Information card for entry 4327383

Preview

Coordinates	4327383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 F6 N2 Ni O2 P
Calculated formula	C31 F6 N2 Ni O2 P
SMILES	[Ni]12(OC(=CC(=[O]1)C(C)(C)C)C(C)(C)C)[n]1ccccc1C[N]2(Cc1ccccc1)Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-]
Title of publication	Equilibrium of Low- and High-Spin States of Ni(II) Complexes Controlled by the Donor Ability of the Bidentate Ligands
Authors of publication	Hideki Ohtsu; Koji Tanaka
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	3024 - 3030
a	10.8749 ± 0.0005 Å
b	11.9336 ± 0.0005 Å
c	14.6196 ± 0.0005 Å
α	71.93 ± 0.01°
β	84.55 ± 0.02°
γ	63.03 ± 0.01°
Cell volume	1605.2 ± 0.2 Å³
Cell temperature	173.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.069
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.882
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4327383.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327383.cif
61154	2012-06-25	cif/ Adding structures of 4327383 via cif-deposit CGI script.	4327383.cif