Crystallography Open Database

Information card for entry 4120946

4120945 << 4120946 >> 4120947

Preview

Coordinates	4120946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H62 N3 Ni Si
Calculated formula	C42 H62 N3 Ni Si
SMILES	C1(N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=[Ni]N(c2c(cccc2C(C)C)C(C)C)[Si](C)(C)C
Title of publication	A Structurally Rigid Bis(amido) Ligand Framework in Low-Coordinate Ni(I), Ni(II), and Ni(III) Analogues Provides Access to a Ni(III) Methyl Complex via Oxidative Addition
Authors of publication	Michael I. Lipschutz; Xinzheng Yang; Ruchira Chatterjee; T. Don Tilley
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	15298 - 15301
a	10.41 ± 0.0004 Å
b	18.0926 ± 0.0007 Å
c	22.1319 ± 0.0008 Å
α	90°
β	99.612 ± 0.002°
γ	90°
Cell volume	4109.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0559
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0837
Weighted residual factors for all reflections included in the refinement	0.0922
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
178986 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/09.	4120946.cif
107055	2014-03-17	cif/ Adding structures of 4120946 via cif-deposit CGI script.	4120946.cif