Crystallography Open Database

Information card for entry 4323985

Preview

Coordinates	4323985.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(tetraphenylphosphonium)[octachloro-dizirconium-dititanium]
Formula	C48 H40 Cl16 P2 Ti2 Zr2
Calculated formula	C48 H40 Cl16 P2 Ti2 Zr2
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl]1[Ti]23([Cl][Zr]1(Cl)(Cl)([Cl]3)Cl)(Cl)[Cl][Ti]13([Cl][Zr]([Cl]1)([Cl]3)(Cl)(Cl)Cl)(Cl)[Cl]2.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Structure, and Reactivity of [Zr6Cl18H5]2-, the First Paramagnetic Species of Its Class
Authors of publication	Linfeng Chen; F. Albert Cotton
Journal of publication	Inorganic Chemistry
Year of publication	1996
Journal volume	35
Pages of publication	7364 - 7369
a	11.375 ± 0.003 Å
b	13.357 ± 0.003 Å
c	11.336 ± 0.003 Å
α	106.07 ± 0.01°
β	114.77 ± 0.01°
γ	88.5 ± 0.01°
Cell volume	1494.8 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.053
Weighted residual factors for all reflections	0.147
Weighted residual factors for significantly intense reflections	0.1199
Goodness-of-fit parameter for all reflections	1.007
Goodness-of-fit parameter for significantly intense reflections	1.035
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179342 (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 4/32/39.	4323985.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.	4323985.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 {}'	4323985.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323985.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323985.cif
24237	2011-08-14	../uploads/cif-deposit/cod/cif Adding structures of 4323985 via cif-deposit CGI script.	4323985.cif