Crystallography Open Database

Information card for entry 4331594

Preview

Coordinates	4331594.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H35 B Ni O2 P2
Calculated formula	C18 H35 B Ni O2 P2
SMILES	[Ni]123([P](Oc4c2c(O[P]1(C(C)C)C(C)C)ccc4)(C(C)C)C(C)C)[H][BH2][H]3
Title of publication	Pincer-Ligated Nickel Hydridoborate Complexes: the Dormant Species in Catalytic Reduction of Carbon Dioxide with Boranes
Authors of publication	Sumit Chakraborty; Jie Zhang; Yogi J. Patel; Jeanette A. Krause; Hairong Guan
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	37 - 47
a	12.9681 ± 0.0004 Å
b	23.5433 ± 0.0008 Å
c	14.6846 ± 0.0005 Å
α	90°
β	100.352 ± 0.001°
γ	90°
Cell volume	4410.4 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0844
Residual factor for significantly intense reflections	0.0498
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179418 (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 4/33/15.	4331594.cif
97727	2014-01-29	cif/ Adding structures of 4331594 via cif-deposit CGI script.	4331594.cif