Crystallography Open Database

Information card for entry 4071503

Preview

Coordinates	4071503.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Ru(MeC(O)-N-Bn-d-valerolactamato)(PNNP)]PF6
Formula	C61.01 H52 Cl6 F6 N3 O2 P3 Ru
Calculated formula	C61.01 H52 Cl6 F6 N3 O2 P3 Ru
Title of publication	Acidic Ruthenium PNNP Complexes of Non-enolized 1,3-Dicarbonyl Compounds as Catalysts for Asymmetric Michael Addition
Authors of publication	Santoro, Francesco; Althaus, Martin; Bonaccorsi, Cristina; Gischig, Sebastian; Mezzetti, Antonio
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	15
Pages of publication	3866
a	11.8816 ± 0.0012 Å
b	16.0042 ± 0.0017 Å
c	16.4275 ± 0.0017 Å
α	96.802 ± 0.002°
β	97.407 ± 0.002°
γ	93.83 ± 0.002°
Cell volume	3065.2 ± 0.6 Å³
Cell temperature	220 ± 2 K
Ambient diffraction temperature	220 ± 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	0.0848
Residual factor for significantly intense reflections	0.062
Weighted residual factors for significantly intense reflections	0.1739
Weighted residual factors for all reflections included in the refinement	0.1924
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
178604 (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 4/07/15.	4071503.cif
132589	2015-03-02	cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name .cif \| xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s\'(\d\.\d)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion).	4071503.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 {}'	4071503.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4071503.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4071503.cif
43873	2012-03-15	../uploads/cif-deposit/cod/cif Adding structures of 4071502, 4071503, 4071504 via cif-deposit CGI script.	4071503.cif