Crystallography Open Database

Information card for entry 7224585

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Coordinates	7224585.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H85 Ca3 N3 O23
Calculated formula	C78 H85 Ca3 N3 O23
Title of publication	Structural diversification and single-crystal-to-single-crystal transformation of alkaline earth metal-based MOFs regulated by solvent effect
Authors of publication	Wang, Xi; Hu, Min; Tian, Jia-Yue; Liu, Chun-Sen
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	16
Pages of publication	2864
a	16.1122 ± 0.0008 Å
b	19.1301 ± 0.0006 Å
c	19.9491 ± 0.0006 Å
α	113.359 ± 0.003°
β	103.862 ± 0.004°
γ	91.934 ± 0.003°
Cell volume	5423 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0889
Weighted residual factors for significantly intense reflections	0.2663
Weighted residual factors for all reflections included in the refinement	0.3045
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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