Crystallography Open Database

Information card for entry 2243983

Preview

Coordinates	2243983.cif
Structure factors	2243983.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[tetraaqua{μ~2~-4,4'-[4,5-bis(4-carboxyphenyl)benzene-1,2-diyl]dibenzoato}tristrontium(II)]
Formula	C68 H46 O20 Sr3
Calculated formula	C68 H46 O20 Sr3
SMILES	C(=O)(c1ccc(cc1)c1c(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c(c1)c1ccc(C(=O)[O-])cc1)O.O.O.[Sr+2].[Sr+2].[Sr+2].C(=O)(c1ccc(cc1)c1c(c2ccc(C(=O)[O-])cc2)cc(c2ccc(C(=O)[O-])cc2)c(c1)c1ccc(C(=O)[O-])cc1)O.O.O
Title of publication	Two metal–organic frameworks based on Sr^2+^ and 1,2,4,5-tetrakis(4-carboxyphenyl)benzene linkers
Authors of publication	Usman, Muhammad; Ogebule, Lydia; Castañeda, Raúl; Oskolkov, Evgenii; Timofeeva, Tatiana
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	12
Pages of publication	1243 - 1248
a	9.24 ± 0.003 Å
b	11.33 ± 0.004 Å
c	19.414 ± 0.007 Å
α	80.147 ± 0.006°
β	81.815 ± 0.007°
γ	85.494 ± 0.007°
Cell volume	1979 ± 1.2 Å³
Cell temperature	100.15 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	0.0357
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
271903 (current)	2022-01-07	cif/ hkl/ Adding structures of 2243983, 2243984 via cif-deposit CGI script.	2243983.cif 2243983.hkl