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_4066772
_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 H55 Cl4 P Ru2, C H2 Cl2'
_chemical_formula_sum            'C38 H57 Cl6 P Ru2'
_chemical_formula_weight         959.64
_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             2010-05-31T14:10:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                97.390(2)
_cell_angle_beta                 100.954(2)
_cell_angle_gamma                100.116(2)
_cell_formula_units_Z            4
_cell_length_a                   10.0415(5)
_cell_length_b                   19.4236(9)
_cell_length_c                   22.2011(11)
_cell_measurement_reflns_used    1923
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.47
_cell_measurement_wavelength     0.71073
_cell_volume                     4126.0(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 1
_diffrn_measured_fraction_theta_max 1
_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  0.0659
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            62215
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    1.186
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.9
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.909
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         15102
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.909
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+15.7420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                10680
_reflns_number_total             15102
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om1006177_si_002.cif
_cod_data_source_block           Complex7
_cod_depositor_comments
;

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C76 H114 Cl12 P2 Ru4'
_cod_original_formula_weight         1919.29
_cod_original_formula_moiety         '2(C37 H55 Cl4 P Ru2), 2(C H2 Cl2)'
_cod_original_formula_units_Z            2
_cod_original_cell_volume        4126.0(3)
_cod_database_code               4066772