Crystallography Open Database

Information card for entry 7029956

Preview

Coordinates	7029956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C450 H576 B6 Mn14 N36 O42
Calculated formula	C450 H536 B6 Mn14 N36 O42
Title of publication	Structural influences on the exchange coupling and zero-field splitting in the single-molecule magnet [Mn(III)6Mn(III)]3+.
Authors of publication	Hoeke, Veronika; Heidemeier, Maik; Krickemeyer, Erich; Stammler, Anja; Bögge, Hartmut; Schnack, Jürgen; Glaser, Thorsten
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2012
Journal volume	41
Journal issue	41
Pages of publication	12942 - 12959
a	18.9427 ± 0.0007 Å
b	20.2052 ± 0.0007 Å
c	29.9825 ± 0.001 Å
α	96.317 ± 0.001°
β	92.535 ± 0.001°
γ	105.784 ± 0.001°
Cell volume	10942.7 ± 0.7 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 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	0.0682
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
180005 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/99.	7029956.cif
111042	2014-04-20	cif/ Adding structures of 7029954, 7029955, 7029956, 7029957, 7029958 via cif-deposit CGI script.	7029956.cif