Crystallography Open Database

Information card for entry 4308558

Preview

Coordinates	4308558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H40 Cl2 Mn N8 O20
Calculated formula	C40 H36 Cl2 Mn N8 O20
SMILES	n1(=[O][Mn]([OH2])([O]=n2ccc(cc2)c2ccn(=O)cc2)([O]=n2ccc(cc2)c2ccn(=O)cc2)([O]=n2ccc(cc2)c2ccn(=O)cc2)[OH2])ccc(cc1)c1ccn(=O)cc1.O.O.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Assembly of Hydrogen Bonded Diamondoid Networks Based on Synthetic Metal-Organic Tetrahedral Nodes
Authors of publication	Bao-Qing Ma; Hao-Ling Sun; Song Gao
Journal of publication	Inorganic Chemistry
Year of publication	2005
Journal volume	44
Pages of publication	837 - 839
a	23.15 ± 0.003 Å
b	23.15 ± 0.003 Å
c	8.15 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	4367.8 ± 1.2 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0763
Residual factor for significantly intense reflections	0.0662
Weighted residual factors for significantly intense reflections	0.1966
Weighted residual factors for all reflections included in the refinement	0.2062
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
179123 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/85.	4308558.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4308558.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4308558.cif
1526	2010-09-26	cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming).	4308558.cif