Crystallography Open Database

Information card for entry 7101634

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Coordinates	7101634.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C71 H74.5 Mn4 N11.5 O16
Calculated formula	C64 H60 Mn4 N8 O16
SMILES	[Mn]1234([O]5[Mn]678([O]9[Mn]%10%11([O]([Mn]%12%13(Oc%14c(C(=[N]%13O)C)cccc%14)(Oc%13ccccc%13C(=[N]9%12)C)[O]2[N]7=C(c2c(O6)cccc2)C)[N]3=C(c2c(O1)cccc2)C)(Oc1c(C(=[N]%11O)C)cccc1)Oc1c(C(=[N]5%10)C)cccc1)Oc1c(C(=[N]8O)C)cccc1)Oc1ccccc1C(=[N]4O)C
Title of publication	A rare ferromagnetic manganese(III) 'cube'.
Authors of publication	Milios, Constantinos J; Prescimone, Alessandro; Mishra, Abhudaya; Parsons, Simon; Wernsdorfer, Wolfgang; Christou, George; Perlepes, Spyros P; Brechin, Euan K
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2006
Journal issue	2
Pages of publication	153 - 155
a	13.672 ± 0.0004 Å
b	19.608 ± 0.0006 Å
c	27.957 ± 0.0009 Å
α	90°
β	103.635 ± 0.001°
γ	90°
Cell volume	7283.5 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.083
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for all reflections	0.054
Weighted residual factors for significantly intense reflections	0.0475
Weighted residual factors for all reflections included in the refinement	0.0475
Goodness-of-fit parameter for all reflections included in the refinement	1.1297
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
180118 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/16.	7101634.cif
106664	2014-03-15	cif/ (saulius@koala.ibt.lt) Adding DOIs to the rest of the Chem. Comm. files. Some of these files have author names differing from PubMed in diacritics (either diacritics are omitted or we have encoding problems); or they have a year difference of 1. However, since first pages always match and author names are variants of each other, I assume that DOIs are assigned correctly.	7101634.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101634.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7101634.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	7101634.cif
907	2009-11-23	cif/ Correcting unquoted string values starting with '['. The list of such COD entries was obtained from the PyCifRW parser error log: grep === ~/tests/pycifrw/all-cod-parse-errors.log \ \| awk '{print $2}' \ \| xargs perl -i -lpe "s/^(\s)_(.)(\s+)\[(.*)\$/\$1_\$2\$3'[\$4'/" The resulting entries were checked with 'vcif', 'cif_filter' (uses our CIFParser) and PyCifRW: svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 vcif -l 2048 svn st \| grep ^M \| awk '{print $NF}' \| sort \| xargs -n1 cif_filter > /dev/null svn st $(pwd) \ \| grep ^M \ \| awk '{print $NF}' \ \| sort \ \| xargs -n1 -iX sh -c 'cd ~/tests/pycifrw/; set -x; ./cif_reader.py X' No errors were found.	7101634.cif
403	2008-06-25	Comitting the Chem-Comm-2007/ CIF files with extracted structural data.	7101634.cif