Crystallography Open Database

Information card for entry 7025673

Preview

Coordinates	7025673.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H70 Pr2 S2
Calculated formula	C52 H70 Pr2 S2
SMILES	[c]12([c]3([c]4([c]5([c]1(C)[Pr]167892345([S](c2ccccc2)[Pr]2345%10%11%12%13([c]%14([c]5([c]4([c]3([c]2%14C)C)C)C)C)([S]9c2ccccc2)[c]2([c]%13([c]%12([c]%11([c]%102C)C)C)C)C)[c]2([c]1([c]6([c]7([c]82C)C)C)C)C)C)C)C)C
Title of publication	Sigma bond metathesis with pentamethylcyclopentadienyl ligands in sterically crowded (C5Me5)3M complexes.
Authors of publication	Mueller, Thomas J.; Ziller, Joseph W.; Evans, William J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2010
Journal volume	39
Journal issue	29
Pages of publication	6767 - 6773
a	10.3504 ± 0.0006 Å
b	11.7647 ± 0.0007 Å
c	19.4542 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2368.9 ± 0.2 Å³
Cell temperature	148 ± 2 K
Ambient diffraction temperature	148 ± 2 K
Number of distinct elements	4
Space group number	34
Hermann-Mauguin space group symbol	P n n 2
Hall space group symbol	P 2 -2n
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
179962 (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 7/02/56.	7025673.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 {}'	7025673.cif
93166	2014-01-12	cif/ Adding structures of 7025670, 7025671, 7025672, 7025673 via cif-deposit CGI script.	7025673.cif