Crystallography Open Database

Information card for entry 7111658

Preview

Coordinates	7111658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H70 Cl2 Mn N6 O28
Calculated formula	C54 H42 Cl2 Mn N6 O28
SMILES	[Mn]([n]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)[O-])([n]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC(=O)c1ccc(C[n+]2ccc(c3ccncc3)cc2)cc1.O.O.O.O.O.O.O.O.O.O
Title of publication	Conformational and photosensitive adjustment of the 4,4′-bipyridinium in Mn(ii) coordination complexes
Authors of publication	Jin, Xu-Hui; Sun, Jian-Ke; Xu, Xi-Ming; Li, Zhao-Hui; Zhang, Jie
Journal of publication	Chemical Communications
Year of publication	2010
Journal volume	46
Journal issue	26
Pages of publication	4695 - 4697
a	18.076 ± 0.006 Å
b	18.275 ± 0.006 Å
c	18.908 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	6246 ± 4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0892
Weighted residual factors for significantly intense reflections	0.2361
Weighted residual factors for all reflections included in the refinement	0.2647
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
180230 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/16.	7111658.cif
96719	2014-01-29	cif/ Adding structures of 7111658, 7111659 via cif-deposit CGI script.	7111658.cif