Crystallography Open Database

Information card for entry 4319654

4319653 << 4319654 >> 4319655

Preview

Coordinates	4319654.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Potassium sodium Dirheniumhexacarbonylhexatantalate
Formula	C6 H20 K4 Na2 O35 Re2 Ta6
Calculated formula	C6 K4 Na2 O35 Re2 Ta6
SMILES	C(#[O])[Re]12([O]3[Ta]456([O]789%10[Ta]%11%12%13([O]%14[Re]%15(C#[O])(C#[O])(C#[O])[O]%11[Ta]%11%10(O6)(=O)O[Ta]9([O]15)(O%13)(=O)[O]2[Ta]38(O[Ta]7%14(O4)(=O)[O]%15%11)(O%12)=O)=O)=O)(C#[O])C#[O].[K+].[K+].[Na+].O.O.O.O.[K+].[K+].[Na+].O.O.O.O.O.O
Title of publication	Robust, Alkali-Stable, Triscarbonyl Metal Derivatives of Hexametalate Anions, [M6O19{M'(CO)3}n](8-n)- (M = Nb, Ta; M' = Mn, Re; n= 1, 2)
Authors of publication	Alexei V. Besserguenev; Michael H. Dickman; Michael T. Pope
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	2582 - 2586
a	17.648 ± 0.003 Å
b	10.0561 ± 0.0014 Å
c	13.1714 ± 0.0019 Å
α	90°
β	112.531 ± 0.002°
γ	90°
Cell volume	2159.1 ± 0.6 Å³
Cell temperature	171 ± 2 K
Ambient diffraction temperature	171 ± 2 K
Number of distinct elements	7
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0707
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1625
Weighted residual factors for all reflections included in the refinement	0.1764
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
179276 (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 4/31/96.	4319654.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319654.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319654.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' ) &	4319654.cif
16455	2011-03-24	../uploads/cif-deposit/cod/cif Adding structures of 4319654 via cif-deposit CGI script.	4319654.cif