Crystallography Open Database

Information card for entry 4120002

4120001 << 4120002 >> 4120003

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Structure parameters

Formula	C49 H97.5 B2 F8 N4.5 Ni P4
Calculated formula	C49 H97.5 B2 F8 N4.5 Ni P4
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	13.5841 ± 0.0006 Å
b	22.1401 ± 0.0011 Å
c	25.5216 ± 0.0013 Å
α	68.802 ± 0.003°
β	81.733 ± 0.003°
γ	87.091 ± 0.003°
Cell volume	7082 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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 all reflections	0.0929
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.185
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	2.081
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.	4120002.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4120002.cif
104867	2014-03-11	cif/ Adding structures of 4120002 via cif-deposit CGI script.	4120002.cif