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_4111644
_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            'C46 H36 F6 N4 P2 Ru S3'
_chemical_formula_weight         1017.98
_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                73.361(5)
_cell_angle_beta                 77.896(5)
_cell_angle_gamma                88.836(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9392(12)
_cell_length_b                   11.9992(16)
_cell_length_c                   19.528(3)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.41
_cell_volume                     2179.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            60170
_diffrn_reflns_theta_full        29.05
_diffrn_reflns_theta_max         29.05
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.584
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0548P)^2^+0.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                8242
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja043573asi20041022_010941_2.cif
_cod_data_source_block           6_RuPMe2T3(P,C)
_cod_original_cell_volume        2179.8(5)
_cod_database_code               4111644