Crystallography Open Database

Information card for entry 4319856

4319855 << 4319856 >> 4319857

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Coordinates	4319856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H144 Cl Cs Fe8 N8 O32
Calculated formula	C64 H96 Cl Cs Fe8 N8 O32.012
Title of publication	Magnetic Anisotropy of a Cyclic Octanuclear Fe(III) Cluster and Magneto-Structural Correlations in Molecular Ferric Wheels
Authors of publication	O. Waldmann; R. Koch; S. Schromm; J. Schülein; P. Müller; I. Bernt; R. W. Saalfrank; F. Hampel; E. Balthes
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2986 - 2995
a	18.3 ± 0.003 Å
b	18.3 ± 0.003 Å
c	13.242 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4434.6 ± 1.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	85
Hermann-Mauguin space group symbol	P 4/n :2
Hall space group symbol	-P 4a
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1431
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
179278 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/98.	4319856.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319856.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319856.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4319856.cif
16661	2011-03-25	../uploads/cif-deposit/cod/cif Adding structures of 4319856 via cif-deposit CGI script.	4319856.cif