Crystallography Open Database

Information card for entry 7110499

Preview

Coordinates	7110499.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{(Cp*Rh)2}{Co3(CO)8}(BBH)(BCl)
Formula	C28 H31 B3 Cl Co3 O8 Rh2
Calculated formula	C28 H31 B3 Cl Co3 O8 Rh2
SMILES	[Rh]12345678([Co]9%10%11%12%13([Rh]%14%15%16%17%18%19%20([Co]%21%22([Co]%2319([B]%10%14%21(Cl)[B]2%11%15%22%23[BH]3%12%16)([C]8%13=O)(C#[O])C#[O])(C#[O])(C#[O])C#[O])[c]1([c]%17([c]%18([c]%19([c]%201C)C)C)C)C)(C#[O])C#[O])[c]1([c]7([c]6([c]5([c]41C)C)C)C)C
Title of publication	Designer clusters: synthesis and characterization of Cp2Rh2Co3(CO)8B3HCl (Cp =η5-C5Me5)
Authors of publication	Lei, Xinjian; Shang, Maoyu; Fehlner, Thomas P.
Journal of publication	Chemical Communications
Year of publication	1999
Journal issue	10
Pages of publication	933
a	9.4979 ± 0.0015 Å
b	9.4931 ± 0.0013 Å
c	21.394 ± 0.003 Å
α	88.104 ± 0.01°
β	77.308 ± 0.014°
γ	62.825 ± 0.011°
Cell volume	1669.1 ± 0.5 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	0.0475
Residual factor for significantly intense reflections	0.0348
Weighted residual factors for all reflections	0.0884
Weighted residual factors for significantly intense reflections	0.0821
Goodness-of-fit parameter for all reflections	1.036
Goodness-of-fit parameter for significantly intense reflections	1.081
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
180218 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/04.	7110499.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.	7110499.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7110499.cif
95281	2014-01-28	cif/ Adding structures of 7110499 via cif-deposit CGI script.	7110499.cif