Crystallography Open Database

Information card for entry 4077628

Preview

Coordinates	4077628.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	{(C5Me5)Ru}2Co(CO)3(PMe2Ph)B3H4
Formula	C31 H45 B3 Co O3 P Ru2
Calculated formula	C31 H45 B3 Co O3 P Ru2
SMILES	[Ru]123456789([Ru]%10%11%12%13%14%15%16([H]%17[BH]%18%19%12[Co]1%10%17([BH]3%18[BH]2%11%19)([P](C)(C)c1ccccc1)(C#[O])C8=O)([c]1([c]%13([c]%14([c]%15([c]%161C)C)C)C)C)C9=O)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
Title of publication	Reaction of Phosphines and Pyridine with a Heterometal Metallaborane. Ligand Substitution on Boron vs Metal Sites, Borane Displacement, and Orthometalation of a Boron-Coordinated Pyridine
Authors of publication	Lei, Xinjian; Shang, Maoyu; Fehlner, Thomas P.
Journal of publication	Organometallics
Year of publication	2000
Journal volume	19
Journal issue	25
Pages of publication	5266
a	10.3801 ± 0.0006 Å
b	16.7455 ± 0.0014 Å
c	19.4553 ± 0.0015 Å
α	90°
β	95.94 ± 0.006°
γ	90°
Cell volume	3363.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
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	0.0527
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for all reflections	0.12
Weighted residual factors for significantly intense reflections	0.1095
Goodness-of-fit parameter for all reflections	1.003
Goodness-of-fit parameter for significantly intense reflections	1.017
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
178665 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/76.	4077628.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.	4077628.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 {}'	4077628.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4077628.cif
54647	2012-04-28	cif/ Adding structures of 4077628, 4077629, 4077630 via cif-deposit CGI script.	4077628.cif