Crystallography Open Database

Information card for entry 4323606

Preview

Coordinates	4323606.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tri-μ-carbonyl-di-μ-hydrido-hydrido-hexakis-trimethylphosphane-triangulo- tricobalt
Formula	C21 H57 Co3 O3 P6
Calculated formula	C21 H56 Co3 O3 P6
SMILES	[P](C)(C)([Co]12345([H]6[Co]784(C2=O)(C(=O)[Co]568(C1=O)([H]37)([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	10.679 ± 0.002 Å
b	10.679 ± 0.002 Å
c	52.729 ± 0.012 Å
α	90°
β	90°
γ	120°
Cell volume	5207.6 ± 1.8 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	0.0346
Residual factor for significantly intense reflections	0.0241
Weighted residual factors for all reflections	0.0571
Weighted residual factors for significantly intense reflections	0.0533
Goodness-of-fit parameter for all reflections	1.046
Goodness-of-fit parameter for significantly intense reflections	1.07
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
179339 (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 4/32/36.	4323606.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.	4323606.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4323606.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4323606.cif
23854	2011-08-11	../uploads/cif-deposit/cod/cif Adding structures of 4323606 via cif-deposit CGI script.	4323606.cif