Crystallography Open Database

Information card for entry 4111244

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Coordinates	4111244.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H38 Cl N5 Ni O6
Calculated formula	C36 H38 Cl N5 Ni O6
Title of publication	Glyoxalase I-type Hemithioacetal Isomerization Reactivity of a Mononuclear Ni(II) Deprotonated Amide Complex
Authors of publication	Katarzyna Rudzka; Atta M. Arif; Lisa M. Berreau
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	17018 - 17023
a	13.0931 ± 0.0003 Å
b	13.8192 ± 0.0002 Å
c	18.4276 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3334.22 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	6
Space group number	29
Hermann-Mauguin space group symbol	P b 21 a
Hall space group symbol	P -2a -2ab
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.0926
Weighted residual factors for all reflections included in the refinement	0.1054
Goodness-of-fit parameter for all reflections included in the refinement	1.102
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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