Oxidative Dimerization of Aryldiynyl‒Ruthenium Complexes
Bruce, Michael I.; Costuas, Karine; Gendron, Frédéric; Halet, Jean-François; Jevric, Martyn; Skelton, Brian W.; Organometallics 31 (2012) 6555–; doi:10.1021/om3005146

data_4079133
_publ_section_title
;
 Oxidative Dimerization of Aryldiynyl--Ruthenium Complexes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              6555
_journal_paper_doi               10.1021/om3005146
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C82 H68 P4 Ru2, 2(F6 P), C6 H6'
_chemical_formula_sum            'C88 H74 F12 P6 Ru2'
_chemical_formula_weight         1747.43
_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             2012-05-14T10:41:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.253(4)
_cell_angle_beta                 105.569(3)
_cell_angle_gamma                97.765(4)
_cell_formula_units_Z            2
_cell_length_a                   11.7963(4)
_cell_length_b                   16.7726(9)
_cell_length_c                   20.4211(7)
_cell_measurement_reflns_used    7369
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.0483
_cell_measurement_theta_min      2.6696
_cell_volume                     3830.6(3)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4738
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      -0.0056973296
_diffrn_orient_matrix_UB_12      -0.0056833931
_diffrn_orient_matrix_UB_13      0.0740005184
_diffrn_orient_matrix_UB_21      0.0113484314
_diffrn_orient_matrix_UB_22      0.0928602004
_diffrn_orient_matrix_UB_23      0.0118395007
_diffrn_orient_matrix_UB_31      -0.13662188
_diffrn_orient_matrix_UB_32      -0.0072732897
_diffrn_orient_matrix_UB_33      -0.024161528
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43395
_diffrn_reflns_theta_full        67
_diffrn_reflns_theta_max         68.36
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    5.024
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.80401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
      CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
        (compiled May  8 2007,13:10:02)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            dark_blue
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.111
_refine_diff_density_min         -0.67
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     989
_refine_ls_number_reflns         13463
_refine_ls_number_restraints     289
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0799
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1298P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.233
_reflns_number_gt                6093
_reflns_number_total             13463
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om3005146_si_003.cif
_cod_data_source_block           br1405
_cod_original_sg_symbol_Hall     -p_1
_cod_database_code               4079133