Fully Delocalized (Ethynyl)(vinyl)phenylene Bridged Triruthenium Complexes in up to Five Different Oxidation States
Evelyn Wuttke; Florian Pevny; Yves-Marie Hervault; Lucie Norel; Malte Drescher; Rainer F. Winter; Stéphane Rigaut; Inorganic Chemistry 51 (2012) 1902–1915; doi:10.1021/ic2022177

data_4328267
_publ_section_title
;
 Fully Delocalized (Ethynyl)(vinyl)phenylene Bridged Triruthenium
 Complexes in up to Five Different Oxidation States
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1902
_journal_page_last               1915
_journal_paper_doi               10.1021/ic2022177
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C48 H92 Cl2 O2 P4 Ru2, 4(C H2 Cl2)'
_chemical_formula_sum            'C52 H100 Cl10 O2 P4 Ru2'
_chemical_formula_weight         1437.84
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.24(3)
_cell_angle_beta                 92.59(3)
_cell_angle_gamma                106.72(3)
_cell_formula_units_Z            1
_cell_length_a                   8.8205(18)
_cell_length_b                   11.857(2)
_cell_length_c                   16.901(3)
_cell_measurement_reflns_used    47042
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.79
_cell_volume                     1668.4(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23111
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       block
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         7028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+2.9418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                6549
_reflns_number_total             7028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022177_si_002_4.cif
_cod_data_source_block           ewbw11
_cod_database_code               4328267