A Bis(terpyridine)ruthenium Complex with Three Redox-Active Amine Sites: Electrochemical, Optical, and Computational Studies
You-Ming Zhang; Si-Hai Wu; Chang-Jiang Yao; Hai-Jing Nie; Yu-Wu Zhong; Inorganic Chemistry 51 (2012) 11387–11395; doi:10.1021/ic301004e

data_4330797
_publ_section_title
;
 A Bis(terpyridine)ruthenium Complex with Three Redox-Active Amine Sites:
 Electrochemical, Optical, and Computational Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11387
_journal_page_last               11395
_journal_paper_doi               10.1021/ic301004e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C79 H67 N9 O6 Ru, 2(F6 P)'
_chemical_formula_sum            'C79 H67 F12 N9 O6 P2 Ru'
_chemical_formula_weight         1629.43
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 99.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.385(3)
_cell_length_b                   21.304(4)
_cell_length_c                   29.448(6)
_cell_measurement_reflns_used    27494
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4741
_cell_measurement_theta_min      1.4010
_cell_volume                     8909(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0866
_diffrn_reflns_av_sigmaI/netI    0.1299
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            42614
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.287
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.2498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       plate
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         1.128
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1008
_refine_ls_number_reflns         20250
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0984
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2645
_refine_ls_wR_factor_ref         0.2987
_reflns_number_gt                11575
_reflns_number_total             20250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301004e_si_002.cif
_cod_data_source_block           a
_cod_database_code               4330797