Crystallography Open Database

Information card for entry 4104198

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Coordinates	4104198.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.04 H10 Cu N3 O0.09
Calculated formula	C6.044 H10 Cu N3 O0.088
Title of publication	Optimized Acetylene/Carbon Dioxide Sorption in a Dynamic Porous Crystal
Authors of publication	Jie-Peng Zhang; Xiao-Ming Chen
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	5516 - 5521
a	19.7253 ± 0.0014 Å
b	19.7253 ± 0.0014 Å
c	14.1969 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	4783.8 ± 0.6 Å³
Cell temperature	195 ± 2 K
Ambient diffraction temperature	195 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0521
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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