Crystallography Open Database

Information card for entry 4321827

Preview

Coordinates	4321827.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[PPN]~2~[Fe~2~(CO)~6~(μ-SO~2~)~2~]
Chemical name	Di-(Bis-triphenylphosphonium iminium)(hexacarbonyl μ-sulfur dioxide diferrate)
Formula	C80 H63 Fe2 N3 O10 P4 S2
Calculated formula	C80 H63 Fe2 N3 O10 P4 S2
Title of publication	New SO~2~ Iron-Containing Cluster Compounds [PPN]~2~[Fe~3~(CO)~9~(μ~3~,η^2^-SO~2~)], [PPN]~2~[Fe~3~(CO)~8~(μ-SO2)μ~3~-S], [PPN]~2~[Fe~3~(CO)~8~(μ-SO~2~)(μ~3~-CCO)], and [PPN]~2~[Fe~2~(CO)~6~(μ-SO~2~)~2~] From Heterometal Precursors.
Authors of publication	Randal W. Eveland; Casey C. Raymond; T. E. Albrecht-Schmitt; Duward F. Shriver
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	1282 - 1287
a	10.0295 ± 0.0005 Å
b	26.3564 ± 0.0013 Å
c	14.1032 ± 0.0007 Å
α	90°
β	94.6914 ± 0.001°
γ	90°
Cell volume	3715.6 ± 0.3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0889
Residual factor for significantly intense reflections	0.0663
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.1825
Goodness-of-fit parameter for all reflections included in the refinement	0.996
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179321 (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 4/32/18.	4321827.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 {}'	4321827.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321827.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321827.cif
19638	2011-05-22	../uploads/cif-deposit/cod/cif Adding structures of 4321827 via cif-deposit CGI script.	4321827.cif