Crystallography Open Database

Information card for entry 7214608

Preview

Coordinates	7214608.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H34 Mn O20
Calculated formula	C42 H34 Mn O20
SMILES	C(=O)(c1cc(cc(c1)Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O)O[Mn](OC(=O)c1cc(cc(c1)Oc1ccc(cc1)C(=O)O)Oc1ccc(cc1)C(=O)O)([OH2])([OH2])([OH2])[OH2]
Title of publication	The influence of ligand configuration, solvent size and solvent polarity on the porous shape and void volume in a series of isomeric or isomorphic porous MOFs
Authors of publication	Huang, Wen-Huan; Luan, Xin-Jun; Zhou, Xiang; Chen, Jun; Wang, Yao-Yu; Shi, Qi-Zhen
Journal of publication	CrystEngComm
Year of publication	2013
Journal volume	15
Journal issue	47
Pages of publication	10389
a	5.8403 ± 0.0007 Å
b	13.6345 ± 0.0015 Å
c	13.9084 ± 0.0016 Å
α	109.15 ± 0.002°
β	98.89 ± 0.002°
γ	99.218 ± 0.002°
Cell volume	1006.9 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0899
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.171
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
180477 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/46.	7214608.cif
110321	2014-04-18	cif/ Adding structures of 7214607, 7214608, 7214609, 7214610, 7214611, 7214612, 7214613, 7214614 via cif-deposit CGI script.	7214608.cif