Crystallography Open Database

Information card for entry 7027433

Preview

Coordinates	7027433.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H2 As F3 O13 Ru4
Calculated formula	C14 H2 As F3 O13 Ru4
SMILES	[Ru]1234(C#[O])(C#[O])(C#[O])[H][Ru]456(C#[O])(C#[O])(C#[O])[H][Ru]26(C#[O])(C#[O])(C#[O])[As]35([Ru]1(C#[O])(C#[O])(C#[O])C#[O])C(F)(F)F
Title of publication	Reactions of trifluoromethyl-phosphine and -arsine with a ruthenium carbonyl cluster: synthesis, characterization and reactivity of cluster derivatives capped by trifluoromethyl-phosphinidene and -arsinidene moieties
Authors of publication	Ang, How Ghee; Ang, Siau Gek; Du, Shaowu; Sow, Boon Hwa; Wu, Xintao
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	16
Pages of publication	2799
a	17.3431 ± 0.0002 Å
b	15.4671 ± 0.0001 Å
c	18.0049 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4829.77 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0375
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for all reflections	0.0498
Weighted residual factors for significantly intense reflections	0.0448
Goodness-of-fit parameter for all reflections	1.13
Goodness-of-fit parameter for significantly intense reflections	1.13
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
179980 (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 7/02/74.	7027433.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.	7027433.cif
95373	2014-01-28	cif/ Adding structures of 7027433 via cif-deposit CGI script.	7027433.cif