Crystallography Open Database

Information card for entry 4339747

Preview

Coordinates	4339747.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H31 Cl N4 Ni O6
Calculated formula	C37 H31 Cl N4 Ni O6
SMILES	[Ni]1234([O]=C(O1)c1ccccc1)[n]1ccccc1C[N]2(Cc1[n]3c(ccc1)c1ccccc1)Cc1[n]4c(ccc1)c1ccccc1.Cl(=O)(=O)(=O)[O-]
Title of publication	Acireductone dioxygenase- (ARD-) type reactivity of a nickel(II) complex having monoanionic coordination of a model substrate: product identification and comparisons to unreactive analogues.
Authors of publication	Szajna-Fuller, Ewa; Rudzka, Katarzyna; Arif, Atta M.; Berreau, Lisa M.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5499 - 5507
a	10.8226 ± 0.0002 Å
b	19.937 ± 0.0005 Å
c	15.7971 ± 0.0004 Å
α	90°
β	103.159 ± 0.0014°
γ	90°
Cell volume	3319.04 ± 0.13 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0921
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
179500 (current)	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.	4339747.cif
117514	2014-06-15	cif/ Adding structures of 4339747, 4339748, 4339749 via cif-deposit CGI script.	4339747.cif