Reversible Molecular Switching of Ruthenium Bis(bipyridyl) Groups Bonded to Oligothiophenes: Effect on Electrochemical and Spectroscopic Properties
Carolyn Moorlag; Michael O. Wolf; Cornelia Bohne; Brian O. Patrick; Journal of the American Chemical Society 127 (2005) 6382–6393; doi:10.1021/ja043573a

data_4111645
_publ_section_title
;
 Reversible Molecular Switching of Ruthenium Bis(bipyridyl) Groups Bonded
 to Oligothiophenes: Effect on Electrochemical and Spectroscopic
 Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6382
_journal_page_last               6393
_journal_paper_doi               10.1021/ja043573a
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C76 H85 B F10 N4 P2 Ru S5'
_chemical_formula_weight         1578.60
_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                77.793(7)
_cell_angle_beta                 89.283(7)
_cell_angle_gamma                87.576(8)
_cell_formula_units_Z            2
_cell_length_a                   12.8576(10)
_cell_length_b                   14.6776(9)
_cell_length_c                   20.1152(10)
_cell_measurement_reflns_used    18102
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.07
_cell_volume                     3706.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_av_sigmaI/netI    0.1599
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14467
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8127
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.986
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1009
_refine_ls_number_reflns         14467
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0730P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.2162
_reflns_number_gt                8012
_reflns_number_total             14467
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043573asi20041022_010941_3.cif
_cod_data_source_block           8_RuPDo2T5(P,S)
_cod_database_code               4111645