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_4328265
_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
'C76 H66 O4 P4 Ru, C76 H58 O4 P4 Ru, 4(C H2 Cl2)'
_chemical_formula_sum            'C156 H132 Cl8 O8 P8 Ru2'
_chemical_formula_weight         2868.12
_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_method           SHELXL-97
_cell_angle_alpha                85.37(3)
_cell_angle_beta                 75.26(3)
_cell_angle_gamma                87.50(3)
_cell_formula_units_Z            1
_cell_length_a                   12.257(3)
_cell_length_b                   12.894(3)
_cell_length_c                   22.377(5)
_cell_measurement_reflns_used    33489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.47
_cell_volume                     3408.0(15)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0814
_diffrn_reflns_av_sigmaI/netI    0.1111
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37586
_diffrn_reflns_theta_full        26.84
_diffrn_reflns_theta_max         26.84
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.9812
_exptl_absorpt_correction_T_min  0.9158
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.811
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     822
_refine_ls_number_reflns         14151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0640P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                8944
_reflns_number_total             14151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2022177_si_002_2.cif
_cod_data_source_block           ewbw14
_cod_original_cell_volume        3408.1(12)
_cod_database_code               4328265