Crystallography Open Database

Information card for entry 4321996

4321995 << 4321996 >> 4321997

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Coordinates	4321996.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	bis(mu!5$-2,6-pyridinedithiolate-S,N,S')-tetrakis- ((eta$4!-1,5-cyclo-octadiene)-rhodium(i))-thallium(i) hexafluorophosphate dichloromethane solvate
Formula	C43 H56 Cl2 F6 N2 P Rh4 S4 Tl
Calculated formula	C43.001 H54 Cl2.002 F6 N2 P Rh4 S4 Tl
Title of publication	Encapsulation of Thallium(I) by Tetranuclear Rhodium or Iridium Complexes: Synthesis and Molecular Structure of Heterobimetallic Complexes Stabilized by s2-d8 Bonding Interactions
Authors of publication	Miguel A. Casado; Jesús J. Pérez-Torrente; José A. López; Miguel A. Ciriano; Fernando J. Lahoz; Luis A. Oro
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	2482 - 2488
a	12.65 ± 0.002 Å
b	21.262 ± 0.004 Å
c	21.09 ± 0.004 Å
α	90°
β	99.16 ± 0.004°
γ	90°
Cell volume	5600.1 ± 1.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	9
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	0.0857
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1055
Weighted residual factors for all reflections included in the refinement	0.1219
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	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179322 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/19.	4321996.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4321996.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321996.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321996.cif
19885	2011-05-30	../uploads/cif-deposit/cod/cif Adding structures of 4321996 via cif-deposit CGI script.	4321996.cif