Crystallography Open Database

Information card for entry 7010791

Preview

Coordinates	7010791.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[FetpenbzCl](PF6).0.192CH2Cl2
Chemical name	[FetpenbzCl](PF6).0.192CH2Cl2
Formula	C27.192 H29.384 Cl1.384 F6 Fe N5 P
Calculated formula	C27.192 H29.384 Cl1.256 F6 Fe N5 P
Title of publication	Mononuclear non-heme iron(III) peroxide complexes: syntheses, characterisation, mass spectrometric and kinetic studies
Authors of publication	Alan Hazell; Christine J. McKenzie; Lars Preuss Nielsen; Siegfried Schindler; Markus Weitzer
Journal of publication	J. Chem. Soc., Dalton Trans.
Year of publication	2002
Journal issue	3
Pages of publication	310 - 317
a	29.15 ± 0.0009 Å
b	29.15 ± 0.0009 Å
c	17.661 ± 0.001 Å
α	90°
β	90°
γ	120°
Cell volume	12996.4 ± 0.9 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for significantly intense reflections	0.046
Weighted residual factors for all reflections included in the refinement	0.037
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7010791.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	7010791.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7010791.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7010791.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' ) &	7010791.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7010791.cif