Crystallography Open Database

Information card for entry 7250204

Preview

Coordinates	7250204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H40 Ca N2 O10
Calculated formula	C46 H40 Ca N2 O10
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	18.6216 ± 0.0006 Å
b	35.2831 ± 0.0008 Å
c	10.5028 ± 0.0003 Å
α	90°
β	120.91 ± 0.003°
γ	90°
Cell volume	5920.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1423
Residual factor for significantly intense reflections	0.1034
Weighted residual factors for significantly intense reflections	0.2659
Weighted residual factors for all reflections included in the refinement	0.2924
Goodness-of-fit parameter for all reflections included in the refinement	0.952
Diffraction radiation wavelength	0.7293 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	7250204.cif
298664	2025-04-01	cif/ Adding structures of 7250204, 7250205, 7250206, 7250207 via cif-deposit CGI script.	7250204.cif