Crystallography Open Database

Information card for entry 7009034

Preview

Coordinates	7009034.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H14 B0.67 Cl2 I0.33 N4 O0.67 S2 Tl0.33
Calculated formula	C9 H12 B1.33333 Cl2 I0.333333 N4 O0.666667 S2 Tl0.333333
Title of publication	Preparation and crystal structure of the [bis{hydrotris(methimazolyl)borato}thallium(III)] cation: modulated chemistry resulting from the use of soft and hard tripodal ligands
Authors of publication	Slavin, Paul A.; Reglinski, John; Spicer, Mark D.; Kennedy, Alan R.
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	2000
Journal issue	3
Pages of publication	239
a	17.272 ± 0.003 Å
b	17.272 Å
c	17.272 Å
α	90°
β	90°
γ	90°
Cell volume	5152.6 ± 0.9 Å³
Cell temperature	295.2 K
Ambient diffraction temperature	295.2 K
Number of distinct elements	9
Space group number	198
Hermann-Mauguin space group symbol	P 21 3
Hall space group symbol	P 2ac 2ab 3
Residual factor for all reflections	0.085
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for all reflections	0.0812
Weighted residual factors for significantly intense reflections	0.0748
Goodness-of-fit parameter for significantly intense reflections	2.514
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKalpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179794 (current)	2016-03-25	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/90.	7009034.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7009034.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7009034.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' ) &	7009034.cif
3896	2010-12-08	cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/.	7009034.cif