Crystallography Open Database

Information card for entry 4320958

4320957 << 4320958 >> 4320959

Preview

Coordinates	4320958.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[{1,1,1-tris(diphenylphosphinomethyl)ethane cobalt}(=B5,h3:1-cyclotriphosphorus) (rhenium pentacarbonyl)]tetrafluoroborate
Formula	C53 H47 B Co F4 O5 P6 Re
Calculated formula	C52 H45 B Co F4 O5 P6 Re
Title of publication	Cyclotriphosphorus Complexes: Solid-State Structures and Dynamic Behavior of Monoadducts with Carbonyl Fragments
Authors of publication	Massimo Di Vaira; Markus P. Ehses; Piero Stoppioni; Maurizio Peruzzini
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2199 - 2205
a	14.754 ± 0.002 Å
b	24.886 ± 0.004 Å
c	15.182 ± 0.002 Å
α	90°
β	103.38 ± 0.01°
γ	90°
Cell volume	5423 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
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	0.0704
Residual factor for significantly intense reflections	0.0529
Weighted residual factors for all reflections	0.1284
Weighted residual factors for significantly intense reflections	0.1228
Goodness-of-fit parameter for all reflections	0.9
Goodness-of-fit parameter for significantly intense reflections	1.084
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179312 (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 4/32/09.	4320958.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.	4320958.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320958.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320958.cif
18280	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320958 via cif-deposit CGI script.	4320958.cif