Crystallography Open Database

Information card for entry 4305856

Preview

Structure parameters

Formula	C22 H30 N4 Ni O2
Calculated formula	C22 H30 N4 Ni O2
SMILES	C1CC[N]2=Cc3ccccc3O[Ni]342([NH]1C)[NH](CCC[N]3=Cc1ccccc1O4)C
Title of publication	Coordination-Driven Self-Assembly of a Novel Carbonato-Bridged Heteromolecular Neutral Nickel(II) Triangle by Atmospheric CO2 Fixation
Authors of publication	Pampa Mukherjee; Michael G. B. Drew; Marta Estrader; Ashutosh Ghosh
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	7784 - 7791
a	6.8166 ± 0.0004 Å
b	8.7263 ± 0.001 Å
c	17.778 ± 0.002 Å
α	90°
β	96.099 ± 0.008°
γ	90°
Cell volume	1051.52 ± 0.18 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0665
Weighted residual factors for all reflections included in the refinement	0.0745
Goodness-of-fit parameter for all reflections included in the refinement	0.747
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
301836 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure.	4305856.cif
179096	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/58.	4305856.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4305856.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4305856.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4305856.cif