Crystallography Open Database

Information card for entry 4103176

Preview

Coordinates	4103176.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H96 K2 N4 Ni2 O2
Calculated formula	C66 H96 K2 N4 Ni2 O2
SMILES	[Ni]1(N(c2c(cccc2C(C)C)C(C)C)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)C#[O].[K+].C(CCC)CC
Title of publication	A Reduced β-Diketiminato-Ligated Ni3H4 Unit Catalyzing H/D Exchange
Authors of publication	Stefan Pfirrmann; Christian Limberg; Christian Herwig; Christina Knispel; Beatrice Braun; Eckhard Bill; Reinhard Stösser
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13684 - 13691
a	14.1224 ± 0.0014 Å
b	21.321 ± 0.002 Å
c	25.094 ± 0.002 Å
α	90°
β	123.442 ± 0.004°
γ	90°
Cell volume	6305 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.1012
Residual factor for significantly intense reflections	0.0597
Weighted residual factors for significantly intense reflections	0.102
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178777 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31.	4103176.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103176.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103176.cif
26131	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103176 via cif-deposit CGI script.	4103176.cif