Crystallography Open Database

Information card for entry 4319100

4319099 << 4319100 >> 4319101

Preview

Coordinates	4319100.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	tetraphenylphosphonium triiodotetrabromide
Formula	C24 H20 Br4 I3 P
Calculated formula	C24 H20 Br4 I3 P
SMILES	[I](Br)[Br-]([I]Br)[I]Br.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Preparation and Crystal Structure of Tetraphenylphosphonium Triiodotetrabromide [PPh4][I3Br4]
Authors of publication	Rolf Minkwitz; Michael Berkei; Ralf Ludwig
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	25 - 28
a	10.947 ± 0.001 Å
b	11.945 ± 0.001 Å
c	12.896 ± 0.001 Å
α	66.8 ± 0.01°
β	77.21 ± 0.01°
γ	85.73 ± 0.01°
Cell volume	1511.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0779
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for all reflections	0.1207
Weighted residual factors for significantly intense reflections	0.0944
Goodness-of-fit parameter for all reflections	0.85
Goodness-of-fit parameter for significantly intense reflections	0.898
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
179271 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/91.	4319100.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.	4319100.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 {}'	4319100.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319100.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319100.cif
15832	2011-03-18	../uploads/cif-deposit/cod/cif Adding structures of 4319100 via cif-deposit CGI script.	4319100.cif