Crystallography Open Database

Information card for entry 4112109

Preview

Coordinates	4112109.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H37 Cl N4 Ni O7
Calculated formula	C45 H37 Cl N4 Ni O7
SMILES	[Ni]1234(OC(=C(O)C(=[O]1)c1ccccc1)c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3c(ccc1)c1ccccc1)Cc1[n]4c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Aliphatic Carbon-Carbon Bond Cleavage Reactivity of a Mononuclear Ni(II)cis-β-Keto-Enolate Complex in the Presence of Base and O2: A Model Reaction for Acireductone Dioxygenase (ARD)
Authors of publication	Ewa Szajna; Atta M. Arif; Lisa M. Berreau
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	17186 - 17187
a	11.5868 ± 0.0002 Å
b	14.0426 ± 0.0004 Å
c	23.9382 ± 0.0005 Å
α	90°
β	101.095 ± 0.0015°
γ	90°
Cell volume	3822.16 ± 0.15 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
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	0.0968
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1097
Weighted residual factors for all reflections included in the refinement	0.1326
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
178892 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/21.	4112109.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112109.cif
63730	2012-08-06	cif/ Adding structures of 4112109 via cif-deposit CGI script.	4112109.cif