Crystallography Open Database

Information card for entry 7108219

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Coordinates	7108219.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ca-BTC-DMF-313K
Formula	C29 H9 Ca3 N3 O14.98
Calculated formula	C29 H9 Ca3 N3 O14.982
Title of publication	Correlation between coordinated water content and proton conductivity in Ca-BTC-based metal-organic frameworks
Authors of publication	Arijit Mallick; Tanay Kundu; Rahul Banerjee
Journal of publication	Chem.Commun.
Year of publication	2012
Journal volume	48
Pages of publication	8829
a	16.2817 ± 0.0003 Å
b	13.5141 ± 0.0003 Å
c	15.7591 ± 0.0003 Å
α	90°
β	93.254 ± 0.0018°
γ	90°
Cell volume	3461.92 ± 0.12 Å³
Cell temperature	313 ± 2 K
Ambient diffraction temperature	313 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0647
Residual factor for significantly intense reflections	0.061
Weighted residual factors for significantly intense reflections	0.1671
Weighted residual factors for all reflections included in the refinement	0.1728
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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