Crystallography Open Database

Information card for entry 4335165

Preview

Coordinates	4335165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C57 H66 B2 F8 N12 Ni
Calculated formula	C57 H66 B2 F8 N12 Ni
Title of publication	Electronic Structures of Octahedral Ni(II) Complexes with "Click" Derived Triazole Ligands: A Combined Structural, Magnetometric, Spectroscopic, and Theoretical Study
Authors of publication	David Schweinfurth; J. Krzystek; Igor Schapiro; Serhiy Demeshko; Johannes Klein; Joshua Telser; Andrew Ozarowski; Cheng-Yong Su; Franc Meyer; Mihail Atanasov; Frank Neese; Biprajit Sarkar
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6880 - 6892
a	43.564 ± 0.005 Å
b	15.4972 ± 0.0017 Å
c	18.9103 ± 0.0019 Å
α	90°
β	105.32 ± 0.007°
γ	90°
Cell volume	12313 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1979
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.1997
Weighted residual factors for all reflections included in the refinement	0.2423
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179454 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51.	4335165.cif
101072	2014-02-10	cif/ Adding structures of 4335165 via cif-deposit CGI script.	4335165.cif