Crystallography Open Database

Information card for entry 4330441

Preview

Coordinates	4330441.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H48 Mn O4
Calculated formula	C44 H46 Mn O4
SMILES	c1(c(cccc1c1ccccc1)c1ccccc1)O[Mn](Oc1c(cccc1c1ccccc1)c1ccccc1)([O](CC)CC)[O](CC)CC
Title of publication	Synthesis, Structure, and Magnetic Studies of Manganese-Oxygen Clusters of Reduced Coordination Number, Featuring an Unchelated, 5-Coordinate Octanuclear Manganese Cluster with Water-Derived Oxo Ligands
Authors of publication	Sandeep K. Kondaveeti; Shivaiah Vaddypally; Carol Lam; Daigorou Hirai; Ni Ni; Robert J. Cava; Michael J. Zdilla
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	10095 - 10104
a	10.8698 ± 0.0005 Å
b	11.5942 ± 0.0006 Å
c	16.1014 ± 0.0008 Å
α	75.896 ± 0.001°
β	83.306 ± 0.001°
γ	70.117 ± 0.001°
Cell volume	1849.46 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0856
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1128
Weighted residual factors for all reflections included in the refinement	0.1294
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179407 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/04.	4330441.cif
79710	2013-04-05	cif/ Adding structures of 4330441 via cif-deposit CGI script.	4330441.cif