Crystallography Open Database

Information card for entry 4339733

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Structure parameters

Formula	C36 H47 Cl3 N6 Ni O6
Calculated formula	C36 H47 Cl3 N6 Ni O6
Title of publication	Carboxylate coordination chemistry of a mononuclear Ni(II) center in a hydrophobic or hydrogen bond donor secondary environment: relevance to acireductone dioxygenase.
Authors of publication	Szajna-Fuller, Ewa; Chambers, Bonnie M.; Arif, Atta M.; Berreau, Lisa M.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5486 - 5498
a	9.145 ± 0.0002 Å
b	19.588 ± 0.0003 Å
c	21.9762 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3936.65 ± 0.13 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0797
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1304
Weighted residual factors for all reflections included in the refinement	0.1482
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4339733.cif
179500	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97.	4339733.cif
117506	2014-06-15	cif/ Adding structures of 4339726, 4339727, 4339728, 4339729, 4339730, 4339731, 4339732, 4339733 via cif-deposit CGI script.	4339733.cif