Crystallography Open Database

Information card for entry 4322444

Preview

Coordinates	4322444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H68 Fe4 O8 P2 S8
Calculated formula	C64 H68 Fe4 O8 P2 S8
Title of publication	Effects of Temperature and Pressure on the Mössbauer Spectra of Models for the [4Fe-4S]^2+^ Clusters of Iron-Sulfur Proteins and the Structure of [PPh~4~]~2~[Fe~4~S~4~(SCH~2~CO~2~C~2~H~5~)~4~]
Authors of publication	Jack Silver; George R. Fern; John R. Miller; Catherine A. McCammon; David J. Evans; G. Jeffery Leigh
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	4256 - 4261
a	15.262 ± 0.003 Å
b	15.262 ± 0.003 Å
c	15.255 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3553.3 ± 1.5 Å³
Cell temperature	291 K
Ambient diffraction temperature	291 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.057
Goodness-of-fit parameter for significantly intense reflections	1.422
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179327 (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 4/32/24.	4322444.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.	4322444.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 {}'	4322444.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4322444.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4322444.cif
20716	2011-06-13	../uploads/cif-deposit/cod/cif Adding structures of 4322444 via cif-deposit CGI script.	4322444.cif