Crystallography Open Database

Information card for entry 7027056

Preview

Coordinates	7027056.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(orthometallated BINAP)hydridooctacarbonyltriosmium
Formula	C52 H32 O8 Os3 P2
Calculated formula	C52 H31 O8 Os3 P2
SMILES	[Os]123([Os]45([Os]1([C]12C=CC=C[C]3=1[P]4(c1ccccc1)c1ccc2ccccc2c1c1c([P]5(c2ccccc2)c2ccccc2)ccc2ccccc12)(C#[O])(C#[O])C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
Title of publication	Trinuclear clusters of osmium containing monodentate, chelating and orthometallated forms of 2,2′-bis(diphenylphosphino)-1,1′-binaphthyl (BINAP)
Authors of publication	Deeming, Antony J.; Stchedroff, Marc
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1998
Journal issue	22
Pages of publication	3819
a	10.661 ± 0.004 Å
b	21.265 ± 0.016 Å
c	24.214 ± 0.016 Å
α	90°
β	90°
γ	90°
Cell volume	5489 ± 6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0891
Weighted residual factors for all reflections	0.2727
Weighted residual factors for significantly intense reflections	0.2411
Goodness-of-fit parameter for all reflections	1.075
Goodness-of-fit parameter for significantly intense reflections	1.115
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
179976 (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 7/02/70.	7027056.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.	7027056.cif
94957	2014-01-28	cif/ Adding structures of 7027055, 7027056 via cif-deposit CGI script.	7027056.cif