Crystallography Open Database

Information card for entry 4317048

Preview

Coordinates	4317048.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C97 H84 Cl2 Mn8 N4 O28
Calculated formula	C97 H84 Cl2 Mn8 N4 O28
Title of publication	Mn8 and Mn16 Clusters from the Use of 2-(Hydroxymethyl)pyridine, and Comparison with the Products from Bulkier Chelates: A New High Nuclearity Single-Molecule Magnet
Authors of publication	Taketo Taguchi; Wolfgang Wernsdorfer; Khalil A. Abboud; George Christou
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	10579 - 10589
a	12.158 ± 0.0018 Å
b	14.407 ± 0.002 Å
c	28.249 ± 0.004 Å
α	103.557 ± 0.002°
β	93.985 ± 0.002°
γ	94.483 ± 0.002°
Cell volume	4775.8 ± 1.2 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	0.1422
Residual factor for significantly intense reflections	0.0856
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.198
Goodness-of-fit parameter for all reflections included in the refinement	1.104
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
179250 (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 4/31/70.	4317048.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4317048.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4317048.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' ) &	4317048.cif
10560	2011-02-11	../uploads/cif-deposit/cod/cif Adding structures of 4317048 via cif-deposit CGI script.	4317048.cif