Crystallography Open Database

Information card for entry 4321727

Preview

Coordinates	4321727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H46 B Cl F24 O10 P2 Re2
Calculated formula	C76 H42 B Cl F24 O10 P2 Re2
SMILES	[Re]([Cl][Re]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])C#[O].[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O.O
Title of publication	Rhenium Complexes with Weakly Coordinating Solvent Ligands, cis-[Re(PR3)(CO)4(L)][BArF], L = CH2Cl2, Et2O, NC5F5: Decomposition to Chloride-Bridged Dimers in CH2Cl2 Solution
Authors of publication	Jean Huhmann-Vincent; Brian L. Scott; Gregory J. Kubas
Journal of publication	Inorganic Chemistry
Year of publication	1999
Journal volume	38
Pages of publication	115 - 124
a	13.048 ± 0.002 Å
b	16.348 ± 0.002 Å
c	19.496 ± 0.004 Å
α	92.52 ± 0.01°
β	96.58 ± 0.01°
γ	100.24 ± 0.01°
Cell volume	4056.7 ± 1.2 Å³
Cell temperature	193 K
Ambient diffraction temperature	193 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1189
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for all reflections	0.1715
Weighted residual factors for significantly intense reflections	0.1483
Goodness-of-fit parameter for all reflections	1.179
Goodness-of-fit parameter for significantly intense reflections	1.298
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
179320 (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 4/32/17.	4321727.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.	4321727.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4321727.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4321727.cif
19516	2011-05-15	../uploads/cif-deposit/cod/cif Adding structures of 4321727 via cif-deposit CGI script.	4321727.cif