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_4079132
_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_absolute_configuration ad
_chemical_formula_moiety         'C90 H76 Fe2 P4 Ru2, 2(As F6), 4(C6 H6)'
_chemical_formula_sum            'C114 H100 As2 F12 Fe2 P4 Ru2'
_chemical_formula_weight         2285.5
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-15T14:35:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.2700(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.93910(10)
_cell_length_b                   11.76410(10)
_cell_length_c                   26.1975(2)
_cell_measurement_reflns_used    24308
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.1169
_cell_measurement_theta_min      2.781
_cell_volume                     4891.51(6)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_diffrn_orient_matrix_UB_11      0.0879844166
_diffrn_orient_matrix_UB_12      -0.0222128996
_diffrn_orient_matrix_UB_13      0.0275737482
_diffrn_orient_matrix_UB_21      0.0403547593
_diffrn_orient_matrix_UB_22      0.0275967154
_diffrn_orient_matrix_UB_23      -0.0497105891
_diffrn_orient_matrix_UB_31      0.0066067366
_diffrn_orient_matrix_UB_32      0.1259338621
_diffrn_orient_matrix_UB_33      0.015732781
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            56958
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    6.762
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.61665
_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            black
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2316
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.015
_refine_diff_density_max         0.802
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1379
_refine_ls_number_reflns         16616
_refine_ls_number_restraints     585
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0716
_refine_ls_wR_factor_ref         0.0746
_reflns_number_gt                13558
_reflns_number_total             16616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om3005146_si_002.cif
_cod_data_source_block           br1398
_cod_original_sg_symbol_Hall     p_-2yc
_cod_database_code               4079132