Crystallography Open Database

Information card for entry 4310133

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Coordinates	4310133.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H39 Cl2 Ni P3
Calculated formula	C41 H39 Cl2 Ni P3
SMILES	[Ni]1([P](CC(C)(C[P]1(c1ccccc1)c1ccccc1)CP(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)Cl
Title of publication	[(Triphos)Ni(η2-BH4)]: An Unusual Nickel(I) Borohydride Complex
Authors of publication	Mathivathani Kandiah; G. Sean McGrady; Andreas Decken; Peter Sirsch
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	8650 - 8652
a	25.685 ± 0.003 Å
b	13.8498 ± 0.0012 Å
c	22.0402 ± 0.0018 Å
α	90°
β	97.656 ± 0.003°
γ	90°
Cell volume	7770.5 ± 1.3 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0826
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0892
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation probe	x-ray
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
179140 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/01.	4310133.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4310133.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4310133.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4310133.cif