Crystallography Open Database

Information card for entry 7019315

7019314 << 7019315 >> 7019316

Preview

Coordinates	7019315.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(LiPr)Ni(H)(Br).(C6H6)
Formula	C42 H49 Br Ni O P2
Calculated formula	C42 H49 Br Ni O P2
SMILES	[NiH]1(Br)[P](c2cc(c3c4oc5c(c4ccc3)cccc5c3cc([P]1(C(C)C)C(C)C)ccc3)ccc2)(C(C)C)C(C)C.c1ccccc1
Title of publication	One-electron Ni(ii)/(i) redox couple: potential role in hydrogen activation and production.
Authors of publication	Tereniak, Stephen J.; Marlier, Elodie E.; Lu, Connie C.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	26
Pages of publication	7862 - 7865
a	12.6321 ± 0.0018 Å
b	22.061 ± 0.003 Å
c	14.907 ± 0.002 Å
α	90°
β	110.806 ± 0.002°
γ	90°
Cell volume	3883.3 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0979
Residual factor for significantly intense reflections	0.0456
Weighted residual factors for significantly intense reflections	0.0957
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
179897 (current)	2016-03-25	cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/93.	7019315.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7019315.cif
62838	2012-07-09	cif/ Adding structures of 7019315 via cif-deposit CGI script.	7019315.cif