Divinylphenylene- and Ethynylvinylphenylene-Bridged Mono-, Di-, and Triruthenium Complexes for Covalent Binding to Gold Electrodes
Wuttke, Evelyn; Hervault, Yves-Marie; Polit, Walther; Linseis, Michael; Erler, Philipp; Rigaut, Stéphane; Winter, Rainer F.; Organometallics 33 (2014) 4672–; doi:10.1021/om400642j

data_4082891
_publ_section_title
;
 Divinylphenylene- and Ethynylvinylphenylene-Bridged Mono-, Di-, and
 Triruthenium Complexes for Covalent Binding to Gold Electrodes
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4672
_journal_paper_doi               10.1021/om400642j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C62 H102 O6 P4 Ru2, 2(C H2 Cl2)'
_chemical_formula_sum            'C64 H106 Cl4 O6 P4 Ru2'
_chemical_formula_weight         1439.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 132.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.309(4)
_cell_length_b                   32.168(6)
_cell_length_c                   14.433(3)
_cell_measurement_reflns_used    42157
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.49
_cell_volume                     6994(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46040
_diffrn_reflns_theta_full        26.80
_diffrn_reflns_theta_max         26.80
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.8149
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         2.901
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         7445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0603
_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^)+(0.0525P)^2^+44.4203P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                5969
_reflns_number_total             7445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400642j_si_002.cif
_cod_data_source_block           ewbw18
_cod_original_cell_volume        6994(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4082891