Crystallography Open Database

Information card for entry 4120001

4120000 << 4120001 >> 4120002

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Structure parameters

Formula	C36 H72 B F4 N3 Ni0.75 P3
Calculated formula	C36 H72 B F4 N3 Ni0.75 P3
Title of publication	Two Pathways for Electrocatalytic Oxidation of Hydrogen by a Nickel Bis(diphosphine) Complex with Pendant Amines in the Second Coordination Sphere
Authors of publication	Jenny Y. Yang; Stuart E. Smith; Tianbiao Liu; William G. Dougherty; Wesley A. Hoffert; W. Scott Kassel; M. Rakowski DuBois; Daniel L. DuBois; R. Morris Bullock
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	9700 - 9712
a	25.7955 ± 0.0008 Å
b	25.7955 ± 0.0008 Å
c	25.7955 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	17164.5 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	220
Hermann-Mauguin space group symbol	I -4 3 d
Hall space group symbol	I -4bd 2c 3
Residual factor for all reflections	0.0732
Residual factor for significantly intense reflections	0.0709
Weighted residual factors for significantly intense reflections	0.2234
Weighted residual factors for all reflections included in the refinement	0.225
Goodness-of-fit parameter for all reflections included in the refinement	2.004
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4120001.cif
178977	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 4/12/00.	4120001.cif
104865	2014-03-11	cif/ Adding structures of 4120001 via cif-deposit CGI script.	4120001.cif