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_4064610
_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
;
 C92 H76 O P4 Ru2,2(As F6),3.28(C6 H6), 2.2(C H2 Cl2)
;
_chemical_formula_sum            'C113.9 H100.12 As2 Cl4.44 F12 O P4 Ru2'
_chemical_formula_weight         2346.12
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-09-01T08:49:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 111.627(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.8171(8)
_cell_length_b                   15.4048(5)
_cell_length_c                   30.3241(9)
_cell_measurement_reflns_used    32423
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.6611
_cell_measurement_theta_min      3.568
_cell_volume                     10342.6(6)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_collection
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
        (compiled Jun 10 2008,16:49:55)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0224985936
_diffrn_orient_matrix_UB_12      0.0307986573
_diffrn_orient_matrix_UB_13      -0.001227093
_diffrn_orient_matrix_UB_21      -0.000969135
_diffrn_orient_matrix_UB_22      0.0133919679
_diffrn_orient_matrix_UB_23      -0.0225707671
_diffrn_orient_matrix_UB_31      -0.0226063087
_diffrn_orient_matrix_UB_32      -0.0312762002
_diffrn_orient_matrix_UB_33      -0.0108580549
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            139483
_diffrn_reflns_theta_full        31
_diffrn_reflns_theta_max         32.74
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.175
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.78403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May  6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4756
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.433
_refine_diff_density_min         -1.804
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         35352
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0813P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1507
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                20427
_reflns_number_total             35352
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om200213z_si_005.cif
_cod_data_source_block           br1489
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C113.90 H100.12 As2 Cl4.44 F12 O P4 Ru2'
_cod_database_code               4064610