Crystallography Open Database

Information card for entry 4109098

Preview

Coordinates	4109098.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	PCN-6'
Formula	C32 H16 Cu2 N4 O10
Calculated formula	C32 H16 Cu2 N4 O10
Title of publication	Framework-Catenation Isomerism in Metal-Organic Frameworks and Its Impact on Hydrogen Uptake
Authors of publication	Shengqian Ma; Daofeng Sun; Michael Ambrogio; Jacqueline A. Fillinger; Sean Parkin; Hong-Cai Zhou
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	1858 - 1859
a	46.636 ± 0.005 Å
b	46.636 ± 0.005 Å
c	46.636 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	101429 ± 19 Å³
Cell temperature	250 ± 2 K
Ambient diffraction temperature	250 ± 2 K
Number of distinct elements	5
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1605
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.153
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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