Oxidative Dimerization of Arylalkynyl‒Ruthenium Complexes
Bruce, Michael I.; Burgun, Alexandre; Gendron, Frédéric; Grelaud, Guillaume; Halet, Jean-François; Skelton, Brian W.; Organometallics 30 (2011) 2861–; doi:10.1021/om200213z

data_4064609
_publ_section_title
;
 Oxidative Dimerization of Arylalkynyl--Ruthenium Complexes
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2861
_journal_paper_doi               10.1021/om200213z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C98 H80 P4 Ru2,2.8(C H2 Cl2),2(As F6)'
_chemical_formula_sum            'C100.8 H85.6 As2 Cl5.6 F12 P4 Ru2'
_chemical_formula_weight         2199.27
_chemical_name_systematic
;
 ?
;
_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_date             2008-06-11T20:32:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.470(4)
_cell_angle_beta                 108.805(5)
_cell_angle_gamma                99.449(4)
_cell_formula_units_Z            2
_cell_length_a                   14.6343(7)
_cell_length_b                   15.4996(9)
_cell_length_c                   22.1769(12)
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.8126
_cell_measurement_theta_min      2.4902
_cell_volume                     4687.1(5)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type
;
 Oxford Diffraction Xcalibur diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.04546181
_diffrn_orient_matrix_UB_12      0.0039968437
_diffrn_orient_matrix_UB_13      -0.0224731167
_diffrn_orient_matrix_UB_21      -0.0009926208
_diffrn_orient_matrix_UB_22      0.0377507348
_diffrn_orient_matrix_UB_23      0.0174626252
_diffrn_orient_matrix_UB_31      0.0242646763
_diffrn_orient_matrix_UB_32      0.0260764069
_diffrn_orient_matrix_UB_33      -0.0178284369
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.1987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36667
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    1.322
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.96456
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            dark_red
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             2215
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.087
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.834
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1196
_refine_ls_number_reflns         19297
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1499
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                9042
_reflns_number_total             19297
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om200213z_si_004.cif
_cod_data_source_block           br1426
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C100.80 H85.60 As2 Cl5.60 F12 P4 Ru2'
_cod_database_code               4064609