Crystallography Open Database

Information card for entry 4323549

Preview

Coordinates	4323549.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(tetraphenylphosphnium) dodecakis-μ-chloro-hexachloro- pentahydrido-hexa-zirconium
Formula	C72 H65 Cl18 P3 Zr6
Calculated formula	C72 H60 Cl18 P3 Zr6
SMILES	[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Cl]1[Zr]23([Cl][Zr]45([Cl][Zr]61([Cl][Zr]1([Cl][Zr]([Cl]2)([Cl]4)([Cl][Zr]([Cl]3)([Cl]6)([Cl]1)Cl)Cl)([Cl]5)Cl)Cl)Cl)Cl.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis and Structural Characterization of Compounds Containing the [Zr6Cl18H5]3- Cluster Anion. Determination of the Number of Cluster Hydrogen Atoms
Authors of publication	Linfeng Chen; F. Albert Cotton; William A. Wojtczak
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	4047 - 4054
a	33.196 ± 0.002 Å
b	33.196 ± 0.002 Å
c	15.236 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	16790 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections	0.0687
Weighted residual factors for significantly intense reflections	0.0635
Goodness-of-fit parameter for all reflections	0.912
Goodness-of-fit parameter for significantly intense reflections	1.065
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
179338 (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 4/32/35.	4323549.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.	4323549.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 {}'	4323549.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323549.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323549.cif
23796	2011-08-10	../uploads/cif-deposit/cod/cif Adding structures of 4323549 via cif-deposit CGI script.	4323549.cif