Crystallography Open Database

Information card for entry 4316378

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Coordinates	4316378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C104 H116 Ni6 O32
Calculated formula	C104 H115.92 Ni6 O31.98
Title of publication	Hexanickel Enediolate Cluster Generated in an Acireductone Dioxygenase Model Reaction
Authors of publication	Katarzyna Rudzka; Katarzyna Grubel; Atta M. Arif; Lisa M. Berreau
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	7623 - 7625
a	17.2952 ± 0.0003 Å
b	17.2952 ± 0.0003 Å
c	30.7825 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	7974.2 ± 0.3 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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