Crystallography Open Database

Information card for entry 4322117

Preview

Coordinates	4322117.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5,10,15-tris(p-methoxyphenyl)porphyrin Zn^II^
Formula	C41.4 H30.8 Cl0.8 N4 O3 Zn
Calculated formula	C41 H30 Cl0.8 N4 O3 Zn
Title of publication	1H NMR Investigations of Triphenylporphyrin Metal Complexes and Electronic Interactions in Iron(III) Complexes of meso-meso-Linked 5,5'-Bis(10,15,20-triphenylporphyrin)
Authors of publication	Jacek Wojaczyński; Lechosław Latos-Grażyński; Piotr J. Chmielewski; Pamela Van Calcar; Alan L. Balch
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	3040 - 3050
a	47.744 ± 0.009 Å
b	9.09 ± 0.002 Å
c	15.571 ± 0.002 Å
α	90°
β	93.77 ± 0.013°
γ	90°
Cell volume	6743 ± 2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0756
Weighted residual factors for all reflections	0.253
Weighted residual factors for significantly intense reflections	0.2169
Goodness-of-fit parameter for all reflections	1.062
Goodness-of-fit parameter for significantly intense reflections	1.143
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4322117.cif
171653	2015-12-20	cod/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries in ranges 1, 2, 4.	4322117.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.	4322117.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 {}'	4322117.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322117.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322117.cif
20366	2011-06-05	../uploads/cif-deposit/cod/cif Adding structures of 4322117 via cif-deposit CGI script.	4322117.cif