Crystallography Open Database

Information card for entry 4081357

Preview

Coordinates	4081357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H31 N Ni P2
Calculated formula	C36 H31 N Ni P2
SMILES	[Ni]12([P](c3ccccc3)(c3ccccc3)Cc3n2c(C[P]1(c1ccccc1)c1ccccc1)cc3)c1ccccc1
Title of publication	Synthesis, Characterization, and Catalytic Activity of Nickel(II) Alkyl Complexes Supported by Pyrrole‒Diphosphine Ligands
Authors of publication	Venkanna, Gopaladasu T.; Tammineni, Swetha; Arman, Hadi D.; Tonzetich, Zachary J.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	16
Pages of publication	4656
a	10.0884 ± 0.0008 Å
b	15.2791 ± 0.0013 Å
c	19.3095 ± 0.0017 Å
α	90°
β	102.637 ± 0.0015°
γ	90°
Cell volume	2904.3 ± 0.4 Å³
Cell temperature	98 ± 2 K
Ambient diffraction temperature	98 ± 2 K
Number of distinct elements	5
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	0.0296
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0756
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
178702 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/13.	4081357.cif
89213	2013-10-09	cif/ Adding structures of 4081353, 4081354, 4081355, 4081356, 4081357, 4081358 via cif-deposit CGI script.	4081357.cif