Crystallography Open Database

Information card for entry 4307306

Preview

Coordinates	4307306.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.78 H32.56 Cl2 Mn N5 O2
Calculated formula	C16.778 H32.112 Cl2 Mn N5 O2.001
Title of publication	Water Exchange on Seven-Coordinate Mn(II) Complexes with Macrocyclic Pentadentate Ligands: Insight in the Mechanism of Mn(II) SOD Mimetics
Authors of publication	Anne Dees; Achim Zahl; Ralph Puchta; Nico J. R. van Eikema Hommes; Frank W. Heinemann; Ivana Ivanović-Burmazović
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	2459 - 2470
a	10.7054 ± 0.0003 Å
b	11.0467 ± 0.0006 Å
c	11.5675 ± 0.0008 Å
α	62.296 ± 0.005°
β	78.953 ± 0.004°
γ	67.855 ± 0.003°
Cell volume	1121.58 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0579
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.083
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4307306.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4307306.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4307306.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4307306.cif