Crystallography Open Database

Information card for entry 4121069

Preview

Coordinates	4121069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2.8 H3.73 Br0.08 N1.4 Ni0.27 O0.06
Calculated formula	C2.79612 H3.72816 Br0.0776699 N1.39806 Ni0.271845 O0.0582524
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	17.2136 ± 0.0004 Å
b	17.2136 ± 0.0004 Å
c	32.7939 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	9717.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	104
Hermann-Mauguin space group symbol	P 4 n c
Hall space group symbol	P 4 -2n
Residual factor for all reflections	0.072
Residual factor for significantly intense reflections	0.0661
Weighted residual factors for significantly intense reflections	0.1864
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	1.075
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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