Crystallography Open Database

Information card for entry 4320845

4320844 << 4320845 >> 4320846

Preview

Coordinates	4320845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C66 H90 Li2 O12 S6 Zr
Calculated formula	C66 H42 Li2 O12 S6 Zr
SMILES	[Zr]([S]1c2ccc(cc2)OC)([S]2c3ccc(cc3)OC)([S]([Li]12([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1ccc(cc1)OC)([S]1c2ccc(cc2)OC)([S]2c3ccc(cc3)OC)[S]([Li]12([O]1CCCC1)([O]1CCCC1)[O]1CCCC1)c1ccc(cc1)OC
Title of publication	Trigonal Prismatic vs Octahedral Coordination Geometry: Syntheses and Structural Characterization of Hexakis(arylthiolato) Zirconate Complexes
Authors of publication	Jan C. Friese; Arndt Krol; Carsten Puke; Kristin Kirschbaum; Dean M. Giolando
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	1496 - 1500
a	16.5924 ± 0.0002 Å
b	16.5924 ± 0.0002 Å
c	21.7663 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	5189.6 ± 0.15 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	155
Hermann-Mauguin space group symbol	R 3 2 :H
Hall space group symbol	R 3 2"
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0611
Weighted residual factors for all reflections	0.1689
Weighted residual factors for significantly intense reflections	0.1579
Goodness-of-fit parameter for all reflections	1.1
Goodness-of-fit parameter for significantly intense reflections	1.126
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
179311 (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 4/32/08.	4320845.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.	4320845.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320845.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320845.cif
18158	2011-04-27	../uploads/cif-deposit/cod/cif Adding structures of 4320845 via cif-deposit CGI script.	4320845.cif