Crystallography Open Database

Information card for entry 4318434

Preview

Coordinates	4318434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H153 Cl25 N4 Ta6
Calculated formula	C85.99 H153 Cl24.997 N4 Ta6
Title of publication	Gallium and Gallium Dichloride, New Solid-State Reductants in Preparative Transition Metal Chemistry. New, Lower Temperature Syntheses and Convenient Isolation of Hexatantalum Tetradecachloride Octahydrate, Ta6(μ-Cl)12Cl2(OH2)4.4H2O, and Synthesis and Solid-State Structure of a Tetraalkylammonium Derivative, [N(CH2Ph)Bu3]4[Ta6(μ-Cl)12Cl6], of the Reduced [Ta6(μ-Cl)12]2+ Cluster Core1
Authors of publication	Daniel N. T. Hay; Dale C. Swenson; Louis Messerle
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	4700 - 4707
a	27.259 ± 0.006 Å
b	14.319 ± 0.003 Å
c	30.788 ± 0.006 Å
α	90°
β	106.26 ± 0.03°
γ	90°
Cell volume	11537 ± 5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0584
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0913
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179264 (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 4/31/84.	4318434.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318434.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318434.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4318434.cif
15148	2011-03-14	../uploads/cif-deposit/cod/cif Adding structures of 4318434 via cif-deposit CGI script.	4318434.cif