Influence of Electron-Deficient Ruthenium(I) Carbonyl Carboxylates on the Vinylogous Reactivity of Metal Carbenoids
Sevryugina, Yulia; Weaver, Beth; Hansen, Jørn; Thompson, Janelle; Davies, Huw M. L.; Petrukhina, Marina A.; Organometallics 27 (2008) 1750–; doi:10.1021/om700888f

data_4070631
_publ_section_title
;
 Influence of Electron-Deficient Ruthenium(I) Carbonyl Carboxylates on the
 Vinylogous Reactivity of Metal Carbenoids
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1750
_journal_paper_doi               10.1021/om700888f
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
;
 [Ru2 (O2 C (C F3)2 C3 H6)2 (C O)5](C H3 C6 H5)        
;
_chemical_formula_sum            'C30 H14 F12 O9 Ru2'
_chemical_formula_weight         948.55
_chemical_melting_point          ?
_chemical_name_systematic
; 
 bis(3,5-bis(trifluoromethyl)benzoato-O,O')-
 penta(carbonyl)-(eta2-toluene)-diruthenium(I,I)  
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.2630(10)
_cell_angle_beta                 73.7270(10)
_cell_angle_gamma                77.8170(10)
_cell_formula_units_Z            2
_cell_length_a                   11.5905(7)
_cell_length_b                   11.9241(7)
_cell_length_c                   13.0024(8)
_cell_measurement_reflns_used    6879
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.19
_cell_volume                     1655.44(17)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXP-01 (Sheldrick, 2001)'
_computing_publication_material  'SHELXCIF-01 (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-01 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXS-01 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.905
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14534
_diffrn_reflns_theta_full        28.26
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    1.032
_exptl_absorpt_correction_T_max  0.9599
_exptl_absorpt_correction_T_min  0.8949
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.024
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7438
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0441
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1035
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                5533
_reflns_number_total             7438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700888f.cif
_cod_data_source_block           '[Ru2(O2C(3,5-CF3)2C6H3)2(CO)5(C7H8)]_(IX)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4070631