Crystallography Open Database

Information card for entry 4104196

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Coordinates	4104196.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.39 H10.39 Cu N3
Calculated formula	C6.394 H10.394 Cu N3
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	19.6035 ± 0.0014 Å
b	19.6035 ± 0.0014 Å
c	14.2793 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	4752.3 ± 0.6 Å³
Cell temperature	195 ± 2 K
Ambient diffraction temperature	195 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0379
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0833
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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