Crystallography Open Database

Information card for entry 4320959

4320958 << 4320959 >> 4320960

Preview

Coordinates	4320959.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[{1,1,1-tris(diphenylphosphinomethyl)ethane cobalt}(=B5,h3:1-cyclotriphosphorus) (tungsten tetracarbonyl triphenylphosphine)]
Formula	C65 H58 Cl4 O4 P7 Rh W
Calculated formula	C65 H58 Cl4 O4 P7 Rh W
SMILES	[W]([P]12[Rh]345([P](CC(C[P]3(c3ccccc3)c3ccccc3)(C[P]4(c3ccccc3)c3ccccc3)C)(c3ccccc3)c3ccccc3)[P]1[P]25)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].C(Cl)Cl.C(Cl)Cl
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
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	2199 - 2205
a	14.872 ± 0.003 Å
b	27.317 ± 0.006 Å
c	16.992 ± 0.004 Å
α	90°
β	111.75 ± 0.05°
γ	90°
Cell volume	6412 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0739
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for all reflections	0.1295
Weighted residual factors for significantly intense reflections	0.1228
Goodness-of-fit parameter for all reflections	0.92
Goodness-of-fit parameter for significantly intense reflections	1.072
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	4320959.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.	4320959.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4320959.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4320959.cif
18281	2011-04-28	../uploads/cif-deposit/cod/cif Adding structures of 4320959 via cif-deposit CGI script.	4320959.cif