Crystallography Open Database

Information card for entry 7027533

Preview

Coordinates	7027533.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H41 Cl6 Cr O5 P2 Ta
Calculated formula	C46 H41 Cl6 Cr O5 P2 Ta
SMILES	[Ta]123456789([P]([Cr]([P]([c]%101[cH]2[cH]3[cH]4[cH]5%10)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])(c1ccccc1)c1ccccc1)([c]1([c]6([c]9([c]8([c]71C)C)C)C)C)C#[O].ClC(Cl)Cl.ClC(Cl)Cl
Title of publication	Bidentate metalloligands containing the phosphinocyclopentadienyl ligand. New heterobimetallic complexes and crystal structure of (C5Me5)(C5H4PPh2)Ta(CO)(μ-PPh2)Cr(CO)4
Authors of publication	Poulard, Cyril; Boni, Gilles; Richard, Philippe; Moïse, Claude
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2725
a	11.095 ± 0.002 Å
b	11.395 ± 0.002 Å
c	20.22 ± 0.002 Å
α	79.86 ± 0.03°
β	80.42 ± 0.03°
γ	72.31 ± 0.03°
Cell volume	2380 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for all reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections	1.045
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179981 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/75.	7027533.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.	7027533.cif
95445	2014-01-28	cif/ Adding structures of 7027533 via cif-deposit CGI script.	7027533.cif