Crystallography Open Database

Information card for entry 4104195

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Coordinates	4104195.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6.21 H10.21 Cu N3
Calculated formula	C6.208 H10.208 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	19.6307 ± 0.0014 Å
b	19.6307 ± 0.0014 Å
c	14.2594 ± 0.0011 Å
α	90°
β	90°
γ	120°
Cell volume	4758.9 ± 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	0.0396
Residual factor for significantly intense reflections	0.0329
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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