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_4064608
_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 H79 P4 Ru2. F6 P'
_chemical_formula_sum            'C98 H79 F6 P5 Ru2'
_chemical_formula_weight         1727.6
_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             2008-05-14T20:23:59-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.096(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.8088(4)
_cell_length_b                   25.8165(9)
_cell_length_c                   19.2865(7)
_cell_measurement_reflns_used    7001
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.078
_cell_measurement_theta_min      2.7976
_cell_volume                     7859.7(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 10.4738
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0381718756
_diffrn_orient_matrix_UB_12      -0.0535182783
_diffrn_orient_matrix_UB_13      0.0284570198
_diffrn_orient_matrix_UB_21      -0.0632668646
_diffrn_orient_matrix_UB_22      -0.0257656678
_diffrn_orient_matrix_UB_23      -0.0691706757
_diffrn_orient_matrix_UB_31      0.0638642743
_diffrn_orient_matrix_UB_32      0.0063387619
_diffrn_orient_matrix_UB_33      -0.0405582553
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1196
_diffrn_reflns_av_unetI/netI     0.0852
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            70345
_diffrn_reflns_theta_full        67.23
_diffrn_reflns_theta_max         67.23
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    4.593
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.89847
_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    1.46
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.015
_refine_diff_density_max         2.367
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                9094
_reflns_number_total             13920
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om200213z_si_003.cif
_cod_data_source_block           br1416a
_cod_original_cell_volume        7859.7(4)
_cod_database_code               4064608