Crystallography Open Database

Information card for entry 4323605

Preview

Coordinates	4323605.cif
Original paper (by DOI)	HTML
External links	PubChem

Structure parameters

Chemical name	tri-μ-carbonyl-hexakis-trimethylphosphane-triangulo-tricobalt
Formula	C21 H54 Co3 O3 P6
Calculated formula	C21 H54 Co3 O3 P6
SMILES	[P](C)(C)([Co]123(C(=O)[Co]43(C(=O)[Co]24(C1=O)([P](C)(C)C)[P](C)(C)C)([P](C)(C)C)[P](C)(C)C)[P](C)(C)C)C
Title of publication	Synthesis, Structure, and Magnetic Properties of Low-Valent Triangulo Cobalt-Hydride Clusters [XCo~3~(μ-CO)~3~(PMe~3~)~6~]
Authors of publication	Hans-Friedrich Klein; Michael Mager; Andreas Schmidt; Martina Hüber; Wolfgang Haase; Ulrich Flörke; Hans-Jürgen Haupt; Roman Boca
Journal of publication	Inorganic Chemistry
Year of publication	1997
Journal volume	36
Pages of publication	4303 - 4306
a	10.678 ± 0.001 Å
b	10.678 ± 0.001 Å
c	52.298 ± 0.011 Å
α	90°
β	90°
γ	120°
Cell volume	5164.1 ± 1.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	167
Hermann-Mauguin space group symbol	R -3 c :H
Hall space group symbol	-R 3 2"c
Residual factor for all reflections	0.031
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for all reflections	0.0526
Weighted residual factors for significantly intense reflections	0.0494
Goodness-of-fit parameter for all reflections	1.084
Goodness-of-fit parameter for significantly intense reflections	1.106
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
301838 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure.	4323605.cif
179339	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 4/32/36.	4323605.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	4323605.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 {}'	4323605.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323605.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323605.cif
23853	2011-08-11	../uploads/cif-deposit/cod/cif Adding structures of 4323605 via cif-deposit CGI script.	4323605.cif