Crystallography Open Database

Information card for entry 7024286

Preview

Coordinates	7024286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H56 N7 Ni O3 P
Calculated formula	C69 H56 N7 Ni O3 P
SMILES	c12ccccc1N(C(=O)c1ccccc1)[Ni]13([N]2(c2ccccc2N1C(=O)c1ccccc1)c1ccccc1N3C(=O)c1ccccc1)[N]#CC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N.CC#N
Title of publication	Chelating tris(amidate) ligands: versatile scaffolds for nickel(II).
Authors of publication	Jones, Matthew B.; Newell, Brian S.; Hoffert, Wesley A.; Hardcastle, Kenneth I.; Shores, Matthew P.; MacBeth, Cora E.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	2
Pages of publication	401 - 410
a	10.9218 ± 0.0003 Å
b	25.9666 ± 0.0009 Å
c	20.1405 ± 0.0007 Å
α	90°
β	90.153 ± 0.017°
γ	90°
Cell volume	5711.9 ± 0.3 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	0.1053
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.1795
Weighted residual factors for all reflections included in the refinement	0.191
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
179947 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/42.	7024286.cif
92349	2014-01-12	cif/ Adding structures of 7024282, 7024283, 7024284, 7024285, 7024286 via cif-deposit CGI script.	7024286.cif