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_4082889
_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         'C27 H49 Cl O P2 Ru'
_chemical_formula_sum            'C27 H49 Cl O P2 Ru'
_chemical_formula_weight         588.12
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.334(3)
_cell_length_b                   10.980(2)
_cell_length_c                   16.957(3)
_cell_measurement_reflns_used    51033
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.49
_cell_volume                     2933.1(10)
_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 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39593
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9229
_exptl_absorpt_correction_T_min  0.7473
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.505
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         6229
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0461P)^2^+6.3949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0970
_reflns_number_gt                5452
_reflns_number_total             6229
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400642j_si_002.cif
_cod_data_source_block           ewbw29
_cod_original_cell_volume        2933.2(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4082889