Crystallography Open Database

Information card for entry 7250205

Preview

Coordinates	7250205.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C114 H78 Ca5 O43.8
Calculated formula	C114 H78 Ca5 O43.8
Title of publication	Structural variety in calcium metal–organic frameworks with a tetratopic carboxylate ligand
Authors of publication	Zhao, Baiwen; Clarkson, Guy J.; Liu, Jie; Le, Thi Huong; Marrot, Jérôme; Millange, Franck; Frigoli, Michel; Walton, Richard I.
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	18
Pages of publication	2830 - 2840
a	11.0429 ± 0.0004 Å
b	14.6332 ± 0.0005 Å
c	18.2349 ± 0.0004 Å
α	99.017 ± 0.002°
β	91.928 ± 0.002°
γ	99.224 ± 0.003°
Cell volume	2867.36 ± 0.16 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100.15 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	0.0892
Residual factor for significantly intense reflections	0.0749
Weighted residual factors for significantly intense reflections	0.2173
Weighted residual factors for all reflections included in the refinement	0.2319
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
300731 (current)	2025-07-06	cif/ Updating files of 7250204, 7250205, 7250206, 7250207 Original log message: Adding full bibliography for 7250204--7250207.cif.	7250205.cif
298664	2025-04-01	cif/ Adding structures of 7250204, 7250205, 7250206, 7250207 via cif-deposit CGI script.	7250205.cif