Crystallography Open Database

Information card for entry 7024284

Preview

Coordinates	7024284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H67 N6 Ni O5 P
Calculated formula	C60 H67 N6 Ni O5 P
SMILES	c12ccccc1N(C(=O)C(C)C)[Ni]13[N]2(c2ccccc2N1C(=O)C(C)C)c1ccccc1N3C(=O)C(C)C.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)N(C)C.C(=O)N(C)C
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	11.3871 ± 0.0001 Å
b	16.0284 ± 0.0002 Å
c	16.8718 ± 0.0002 Å
α	115.363 ± 0.001°
β	102.264 ± 0.001°
γ	91.684 ± 0.001°
Cell volume	2693.69 ± 0.06 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.1162
Weighted residual factors for all reflections included in the refinement	0.1221
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7024284.cif
92349	2014-01-12	cif/ Adding structures of 7024282, 7024283, 7024284, 7024285, 7024286 via cif-deposit CGI script.	7024284.cif