Crystallography Open Database

Information card for entry 4505904

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Structure parameters

Chemical name	[tris(2,2'-bipyridine-4,4'-diamine)nickel(II)] diphenyl-4-carboxylate-4'-carboxylic acid diphenyl-4,4'-dicarboxylate
Formula	C51 H43 N12 Ni O6
Calculated formula	C51 H43 N12 Ni O6
Title of publication	Metal Complexes of 2,2′-Bipyridine-4,4′-diamine as Metallo-Tectons for Hydrogen Bonded Networks
Authors of publication	Rigby, Nicola; Jacobs, Tia; Reddy, Jayarama Prakasha; Hardie, Michaele J.
Journal of publication	Crystal Growth & Design
Year of publication	2012
Journal volume	12
Journal issue	4
Pages of publication	1871
a	21.842 ± 0.002 Å
b	13.315 ± 0.0015 Å
c	36.123 ± 0.004 Å
α	90°
β	113.986 ± 0.007°
γ	90°
Cell volume	9598.3 ± 1.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.1401
Residual factor for significantly intense reflections	0.0865
Weighted residual factors for significantly intense reflections	0.2048
Weighted residual factors for all reflections included in the refinement	0.2258
Goodness-of-fit parameter for all reflections included in the refinement	0.887
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4505904.cif
179595	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/59.	4505904.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505904.cif
57371	2012-05-18	cif/ Adding structures of 4505904 via cif-deposit CGI script.	4505904.cif