Crystallography Open Database

Information card for entry 7027616

Preview

Coordinates	7027616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H24 O7 P2 Ru3 Se2
Calculated formula	C33 H24 O7 P2 Ru3 Se2
SMILES	[Ru]123([Ru]45([Ru]([Se]14)([Se]25)([P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O])(C#[O])C#[O]
Title of publication	Chelating versus bridging behaviour and NMR fluxionality of dppf in the nido clusters [M3Se2(CO)7(dppf )] [M = Fe or Ru, dppf = Fe(η5-C5H4PPh2)2]. Crystal structure of the chelated ruthenium derivative †
Authors of publication	Cauzzi, Daniele; Graiff, Claudia; Massera, Chiara; Predieri, Giovanni; Tiripicchio, Antonio; Acquotti, Domenico
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	19
Pages of publication	3515
a	13.55 ± 0.005 Å
b	10.891 ± 0.004 Å
c	24.876 ± 0.006 Å
α	90°
β	102.31 ± 0.02°
γ	90°
Cell volume	3587 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2953
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.2664
Goodness-of-fit parameter for all reflections included in the refinement	1.195
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179982 (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 7/02/76.	7027616.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.	7027616.cif
95540	2014-01-28	cif/ Adding structures of 7027615, 7027616 via cif-deposit CGI script.	7027616.cif