Crystallography Open Database

Information card for entry 7208204

7208203 << 7208204 >> 7208205

Preview

Coordinates	7208204.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H46 Ba O26 S2
Calculated formula	C32 H46 Ba O26 S2
SMILES	C1=C(C(=O)c2c(O1)cc(cc2)OC)c1cc(c(O)cc1)S(=O)(=O)[O-].[Ba]([OH2])([OH2])([OH2])[OH2].O.O.C1=C(C(=O)c2ccc(cc2O1)OC)c1cc(S(=O)(=O)[O-])c(O)cc1.O.O.O.O.O.O
Title of publication	Four 3D metal‒organic frameworks derived from barium(ii) and isoflavonesulfonate ligands
Authors of publication	Zhang, Zun-Ting; Wang, Qiu-Ya; Li, Wu-Wu; Meng, Qing-Hua; Zhang, Xue-Ling
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	5042
a	7.752 ± 0.007 Å
b	9.78 ± 0.008 Å
c	15.148 ± 0.013 Å
α	77.246 ± 0.013°
β	84.484 ± 0.014°
γ	70.415 ± 0.012°
Cell volume	1055 ± 1.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0684
Residual factor for significantly intense reflections	0.0506
Weighted residual factors for significantly intense reflections	0.1084
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180413 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/82.	7208204.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7208204.cif
64220	2012-08-11	cif/ Adding structures of 7208202, 7208203, 7208204, 7208205 via cif-deposit CGI script.	7208204.cif