Crystallography Open Database

Information card for entry 4347804

Preview

Coordinates	4347804.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.53 H63.58 Mn3 N7.47 O15 Y
Calculated formula	C69.528 H63.584 Mn3 N7.472 O15 Y
Title of publication	Effect of the Mn Oxidation State on Single-Molecule-Magnet Properties: Mn(III) vs Mn(IV) in Biologically Inspired DyMn3O4 Cubanes.
Authors of publication	Lin, Po-Heng; Tsui, Emily Y.; Habib, Fatemah; Murugesu, Muralee; Agapie, Theodor
Journal of publication	Inorganic chemistry
Year of publication	2016
Journal volume	55
Journal issue	12
Pages of publication	6095 - 6099
a	15.2019 ± 0.0009 Å
b	15.2276 ± 0.0009 Å
c	16.6962 ± 0.001 Å
α	74.449 ± 0.002°
β	74.51 ± 0.002°
γ	66.594 ± 0.002°
Cell volume	3360.3 ± 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	0.1359
Residual factor for significantly intense reflections	0.072
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	1.242
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
232511 (current)	2019-11-23	cif/ Adding structures of 4347804 via cif-deposit CGI script.	4347804.cif