Crystallography Open Database

Information card for entry 4306982

Preview

Coordinates	4306982.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H126 Cl6 Mn7 N6 O15
Calculated formula	C60 H118 Cl6 Mn7 N6 O15
Title of publication	Synthesis, Redox, and Magnetic Properties of a Neutral, Mixed-Valent Heptanuclear Manganese Wheel with S= 27/2 High-Spin Ground State,
Authors of publication	Rolf W. Saalfrank; Andreas Scheurer; Raju Prakash; Frank W. Heinemann; Takayuki Nakajima; Frank Hampel; Roland Leppin; Bernd Pilawa; Holger Rupp; Paul Müller
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Pages of publication	1586 - 1592
a	11.531 ± 0.001 Å
b	13.297 ± 0.002 Å
c	13.464 ± 0.002 Å
α	70.16 ± 0.007°
β	81.607 ± 0.004°
γ	89.674 ± 0.006°
Cell volume	1918.9 ± 0.4 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	0.0567
Residual factor for significantly intense reflections	0.0301
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179107 (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 4/30/69.	4306982.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306982.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306982.cif
1194	2010-06-06	cif/4/ Adding data from Inorg-Chem-2007_01-13/ processing directory.	4306982.cif