Crystallography Open Database

Information card for entry 4074638

Preview

Coordinates	4074638.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 O4 Ru2
Calculated formula	C36 H36 O4 Ru2
SMILES	[Ru]1234567([Ru]89%10%11(C1=O)(C2=O)(C#[O])[c]1([cH]%11[cH]%10[c]9([cH]81)C(C)(C)C)[C@H]([C@H]([c]13[cH]7[cH]6[c]5([cH]41)C(C)(C)C)c1ccccc1)c1ccccc1)C#[O]
Title of publication	Reactions of CpArCHCHArCp with Ru3(CO)12: An Unexpected Cleavage of a Bridging C‒C Bond and Coupling of the Two Cyclopentadienyl Rings to Fulvalene Diruthenium Complexes
Authors of publication	Li, Bin; Wang, Baiquan; Xu, Shansheng; Zhou, Xiuzhong; Song, Haibin
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	5
Pages of publication	1158 - 1166
a	10.579 ± 0.004 Å
b	11.98 ± 0.004 Å
c	14.91 ± 0.005 Å
α	76.461 ± 0.005°
β	73.896 ± 0.005°
γ	66.281 ± 0.004°
Cell volume	1645.9 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
209914 (current)	2018-08-18	cif/4/07/46/ Updating bibliography in entries 4074631-4074640.	4074638.cif
178635	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 4/07/46.	4074638.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).	4074638.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 {}'	4074638.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4074638.cif
48621	2012-03-27	../uploads/cif-deposit/cod/cif Adding structures of 4074631, 4074632, 4074633, 4074634, 4074635, 4074636, 4074637, 4074638, 4074639, 4074640 via cif-deposit CGI script.	4074638.cif