Crystallography Open Database

Information card for entry 4349813

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Coordinates	4349813.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H97 Ca4 N5 O31
Calculated formula	C86 H97 Ca4 N5 O31
Title of publication	Selective CO2 adsorption in water-stable alkaline-earth based metal‒organic frameworks
Authors of publication	Tang, Yiwen; Kourtellaris, Andreas; Tasiopoulos, Anastasios J.; Teat, Simon J.; Dubbeldam, David; Rothenberg, Gadi; Tanase, Stefania
Journal of publication	Inorganic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	3
Pages of publication	541
a	11.169 ± 0.0006 Å
b	24.2978 ± 0.0013 Å
c	33.4201 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	9069.6 ± 0.8 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 2 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.052
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1273
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7749 Å
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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