Crystallography Open Database

Information card for entry 4314819

Preview

Coordinates	4314819.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[ReO3(Bn3tach)][ReO4]
Formula	C88 H113 N9 O25 Re6
Calculated formula	C88 H113 N9 O25 Re6
SMILES	[Re]12(=O)(=O)(=O)[N]3(C[N]1(C[N]2(C3)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.[O-][Re](=O)(=O)=O.O1CCCC1
Title of publication	Triazacyclohexane (tach) Complexes of High-Valent Rhenium: Syntheses of [(R3tach)ReO3]+ (R = -CH3, -CH2C6H5) and Its Substitution Reactions
Authors of publication	Henrik Braband; Sebastian Imstepf; Michael Felber; Bernhard Spingler; Roger Alberto
Journal of publication	Inorganic Chemistry
Year of publication	2010
Journal volume	49
Pages of publication	1283 - 1285
a	19.6742 ± 0.0005 Å
b	27.0169 ± 0.0005 Å
c	20.3448 ± 0.0004 Å
α	90°
β	117.178 ± 0.003°
γ	90°
Cell volume	9620 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1422
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0415
Weighted residual factors for all reflections included in the refinement	0.0495
Goodness-of-fit parameter for all reflections included in the refinement	0.722
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
179228 (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 4/31/48.	4314819.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4314819.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314819.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' ) &	4314819.cif
7962	2011-02-03	../uploads/cif-deposit/cod/cif Adding structures of 4314819 via cif-deposit CGI script.	4314819.cif