Crystallography Open Database

Information card for entry 4071808

Preview

Coordinates	4071808.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H35 B F24 I Mo O2 P
Calculated formula	C58 H32 B F24 I Mo O2 P
SMILES	[Mo]1234([I]C)(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
Title of publication	Four-Electron-Donor Hemilabile η3-PPh3Ligand that Binds through a CC Bond Rather than an Agostic C−H Interaction, and Displacement of the CC by Methyl Iodide or Water
Authors of publication	Cheng, Tan-Yun; Szalda, David J.; Hanson, Jonathan C.; Muckerman, James T.; Bullock, R. Morris
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	15
Pages of publication	3785
a	12.421 ± 0.002 Å
b	13.151 ± 0.002 Å
c	18.319 ± 0.005 Å
α	96.53 ± 0.02°
β	96.34 ± 0.02°
γ	90.11 ± 0.02°
Cell volume	2954.5 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.2345
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for all reflections	0.1981
Weighted residual factors for significantly intense reflections	0.1377
Goodness-of-fit parameter for all reflections	0.999
Goodness-of-fit parameter for significantly intense reflections	1.181
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
178607 (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 4/07/18.	4071808.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.	4071808.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 {}'	4071808.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071808.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071808.cif
44056	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071808 via cif-deposit CGI script.	4071808.cif