Homobimetallic Ruthenium−Arene Complexes Bearing Vinylidene Ligands: Synthesis, Characterization, and Catalytic Application in Olefin Metathesis
Borguet, Yannick; Sauvage, Xavier; Zaragoza, Guillermo; Demonceau, Albert; Delaude, Lionel; Organometallics 29 (2010) 6675–; doi:10.1021/om1006177

data_4066774
_publ_section_title
;
 Homobimetallic Ruthenium&#x2212;Arene Complexes Bearing Vinylidene
 Ligands: Synthesis, Characterization, and Catalytic Application in Olefin
 Metathesis
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              6675
_journal_paper_doi               10.1021/om1006177
_journal_volume                  29
_journal_year                    2010
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety     'C37 H52 Cl4 F3 P Ru2, 0.5(C6 H12), 0.5(C H2 Cl2)'
_chemical_formula_sum            'C40.5 H59 Cl5 F3 P Ru2'
_chemical_formula_weight         1013.23
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2010-05-27T12:45:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                99.675(3)
_cell_angle_beta                 98.843(2)
_cell_angle_gamma                101.402(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0699(6)
_cell_length_b                   19.5501(10)
_cell_length_c                   23.0454(11)
_cell_measurement_reflns_used    1984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.48
_cell_measurement_theta_min      2.17
_cell_measurement_wavelength     0.71073
_cell_volume                     4301.3(4)
_computing_cell_refinement       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_collection       'APPEX2 (BRUKER AXS, 2005)'
_computing_data_reduction        'APPEX2 (BRUKER AXS, 2005)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF 2007 (Beurskens et all, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'BRUKER APPEX-II CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.1225
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40571
_diffrn_reflns_theta_full        20.81
_diffrn_reflns_theta_max         20.81
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.06
_refine_diff_density_min         -1.655
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     926
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     664
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0714
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0583P)^2^+44.5110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                5492
_reflns_number_total             8997
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om1006177_si_002.cif
_cod_data_source_block           Complex9
_cod_depositor_comments
;

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C81 H118 Cl10 F6 P2 Ru4'
_cod_original_formula_weight         2026.47
_cod_original_formula_moiety         '2(C37 H52 Cl4 F3 P Ru2), C6 H12, C H2 Cl2'
_cod_original_formula_units_Z            2
_cod_database_code               4066774