Crystallography Open Database

Information card for entry 4104053

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Coordinates	4104053.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Zinc imidazolate 3D framework
Formula	C12 H12 N8 Zn2
Calculated formula	C12 H12 N8 Zn2
Title of publication	Pressure-Induced Cooperative Bond Rearrangement in a Zinc Imidazolate Framework: A High-Pressure Single-Crystal X-Ray Diffraction Study
Authors of publication	Elinor C. Spencer; Ross J. Angel; Nancy L. Ross; Brian E. Hanson; Judith A. K. Howard
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	4022 - 4026
a	22.7482 ± 0.0003 Å
b	22.7482 ± 0.0003 Å
c	13.0168 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6735.9 ± 0.2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	80
Hermann-Mauguin space group symbol	I 41
Hall space group symbol	I 4bw
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0516
Weighted residual factors for all reflections included in the refinement	0.054
Goodness-of-fit parameter for all reflections included in the refinement	0.9
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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