Crystallography Open Database

Information card for entry 4128729

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Coordinates	4128729.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Cu3(BTC)2_100
Chemical name	catena-[bis(m-benzene-1,3,5-tricarboxylato)-triaqua-tri-copper
Formula	C18 H6 Cu3 O15
Calculated formula	C18 H6 Cu3 O15
Title of publication	Electron Density and Dielectric Properties of Highly Porous MOFs: Binding and Mobility of Guest Molecules in Cu<sub>3</sub>(BTC)<sub>2</sub> and Zn<sub>3</sub>(BTC)<sub>2</sub>.
Authors of publication	Scatena, Rebecca; Guntern, Yannick T.; Macchi, Piero
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	23
Pages of publication	9382 - 9390
a	26.3038 ± 0.0001 Å
b	26.3038 ± 0.0001 Å
c	26.3038 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	18199.3 ± 0.12 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	225
Hermann-Mauguin space group symbol	F m -3 m
Hall space group symbol	-F 4 2 3
Residual factor for all reflections	0.1056
Residual factor for significantly intense reflections	0.0831
Weighted residual factors for significantly intense reflections	0.2762
Weighted residual factors for all reflections included in the refinement	0.3002
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221804 (current)	2019-11-03	cif/ Adding structures of 4128729 via cif-deposit CGI script.	4128729.cif