Crystallography Open Database

Information card for entry 4323591

Preview

Coordinates	4323591.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[2-O-FeTTP]~3~^.^3n-octane
Formula	C168 H159 Fe3 N12 O3
Calculated formula	C168 H105 Fe3 N12 O3
Title of publication	Cyclic Metalloporphyrin Trimers: 1H NMR Identification of Trimeric Heterometallic (Iron(III), Gallium(III), Manganese(III)) 2-Hydroxy-5,10,15,20-tetraphenylporphyrins and X-ray Crystal Structure of the Iron(III) 2-Hydroxy-5,10,15,20-tetra-p-tolylporphyrin Trimer 1
Authors of publication	Jacek Wojaczyński; Lechosław Latos-Grażyński; Marilyn M. Olmstead; Alan L. Balch
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	4548 - 4554
a	16.729 ± 0.006 Å
b	43.671 ± 0.013 Å
c	19.564 ± 0.007 Å
α	90°
β	105.83 ± 0.03°
γ	90°
Cell volume	13751 ± 8 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2052
Residual factor for significantly intense reflections	0.089
Weighted residual factors for all reflections	0.2563
Weighted residual factors for significantly intense reflections	0.1848
Goodness-of-fit parameter for all reflections	1.039
Goodness-of-fit parameter for significantly intense reflections	1.228
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179338 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/35.	4323591.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4323591.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4323591.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323591.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323591.cif
23839	2011-08-11	../uploads/cif-deposit/cod/cif Adding structures of 4323591 via cif-deposit CGI script.	4323591.cif