Crystallography Open Database

Information card for entry 4339860

Preview

Coordinates	4339860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C109 H208 Br8 Mn22 N4 O81
Calculated formula	C92 H160 Br8 Mn22 N4 O76
Title of publication	High-spin Mn wheels.
Authors of publication	Manoli, Maria; Prescimone, Alessandro; Bagai, Rashmi; Mishra, Abhudaya; Murugesu, Muralee; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Brechin, Euan K.
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	6968 - 6979
a	25.1814 ± 0.0012 Å
b	20.8101 ± 0.001 Å
c	33.712 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	17666 ± 1.5 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0762
Residual factor for significantly intense reflections	0.0496
Weighted residual factors for all reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0366
Weighted residual factors for all reflections included in the refinement	0.0366
Goodness-of-fit parameter for all reflections included in the refinement	1.1538
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
179501 (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 4/33/98.	4339860.cif
117585	2014-06-15	cif/ Adding structures of 4339860 via cif-deposit CGI script.	4339860.cif