Crystallography Open Database

Information card for entry 4316063

Preview

Coordinates	4316063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 Cl2 P2 Tc
Calculated formula	C6 H18 Cl2 P2 Tc1.0089
Title of publication	Structural, Spectroscopic, and Multiconfigurational Quantum Chemical Investigations of the Electron-Rich Metal-Metal Triple-Bonded Tc2X4(PMe3)4 (X = Cl, Br) Complexes
Authors of publication	Frederic Poineau; Paul M. Forster; Tanya K. Todorova; Laura Gagliardi; Alfred P. Sattelberger; Kenneth R. Czerwinski
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	6646 - 6654
a	17.9995 ± 0.0009 Å
b	9.1821 ± 0.0005 Å
c	17.009 ± 0.0009 Å
α	90°
β	115.453 ± 0.001°
γ	90°
Cell volume	2538.3 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0199
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0455
Weighted residual factors for all reflections included in the refinement	0.0467
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
179240 (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 4/31/60.	4316063.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4316063.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4316063.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' ) &	4316063.cif
9238	2011-02-09	../uploads/cif-deposit/cod/cif Adding structures of 4316063 via cif-deposit CGI script.	4316063.cif