Crystallography Open Database

Information card for entry 7108221

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Coordinates	7108221.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Ca-BTC-H2O-348
Formula	C9 H6 Ca O7
Calculated formula	C9 H6 Ca O7
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	6.8656 ± 0.0011 Å
b	9.1287 ± 0.0016 Å
c	9.9209 ± 0.0014 Å
α	101.341 ± 0.013°
β	99.683 ± 0.012°
γ	111.95 ± 0.016°
Cell volume	545.11 ± 0.18 Å³
Cell temperature	348 ± 2 K
Ambient diffraction temperature	348 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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