Crystallography Open Database

Information card for entry 4121067

Preview

Coordinates	4121067.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3.12 H2.88 Br0.08 N0.96 Ni0.16 O0.02
Calculated formula	C3.12 H2.88 Br0.08 N0.72 Ni0.16
Title of publication	Polyhedral Metal-Imidazolate Cages: Control of Self-Assembly and Cage to Cage Transformation
Authors of publication	Xiao-Ping Zhou; Yuan Wu; Dan Li
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16062 - 16065
a	21.1338 ± 0.0001 Å
b	21.1338 ± 0.0001 Å
c	21.1338 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	9439.15 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	217
Hermann-Mauguin space group symbol	I -4 3 m
Hall space group symbol	I -4 2 3
Residual factor for all reflections	0.0573
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1418
Goodness-of-fit parameter for all reflections included in the refinement	1.248
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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