Ruthenium(II) Coordination Chemistry of a Fused Donor-Acceptor Ligand: Synthesis, Characterization, and Photoinduced Electron-Transfer Reactions of [{Ru(bpy)2}n(TTF-ppb)](PF6)2n (n= 1, 2)
Christine Goze; Nathalie Dupont; Elvira Beitler; Claudia Leiggener; Hongpeng Jia; Philippe Monbaron; Shi-Xia Liu; Antonia Neels; Andreas Hauser; Silvio Decurtins; Inorganic Chemistry 47 (2008) 11010–11017; doi:10.1021/ic801252t

data_4306437
_publ_section_title
;
Ruthenium(II) Coordination Chemistry of a Fused Donor-Acceptor Ligand:
Synthesis, Characterization, and Photoinduced Electron-Transfer Reactions
of [{Ru(bpy)2}n(TTF-ppb)](PF6)2n (n= 1, 2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11010
_journal_page_last               11017
_journal_paper_doi               10.1021/ic801252t
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C82.5 H72 F24 N14 P4 Ru2 S6'
_chemical_formula_weight         2233.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.558(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.6106(19)
_cell_length_b                   25.8029(17)
_cell_length_c                   23.333(3)
_cell_measurement_reflns_used    15838
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.51
_cell_measurement_theta_min      1.54
_cell_volume                     9293.9(18)
_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      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS 2'
_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  0.1468
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37617
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULABS, (PLATON03, Speck, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4500
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.00142(15)
_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   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         8484
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0838
_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^)+(0.1197P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                5211
_reflns_number_total             8484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801252t_si_001.cif
_cod_data_source_block           cg82
_cod_original_formula_sum        'C82.50 H72 F24 N14 P4 Ru2 S6'
_cod_database_code               4306437