Multi-Center Redox-Active System: Amine-Amine Electronic Coupling through a Cyclometalated Bisruthenium Segment
Chang-Jiang Yao; Yu-Wu Zhong; Jiannian Yao; Inorganic Chemistry 52 (2013) 4040–4045; doi:10.1021/ic400082z

data_4334380
_publ_section_title
;
 Multi-Center Redox-Active System: Amine-Amine Electronic Coupling through
 a Cyclometalated Bisruthenium Segment
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4040
_journal_page_last               4045
_journal_paper_doi               10.1021/ic400082z
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C84 H64 N12 Ru2, 2(C24 H20 B)'
_chemical_formula_sum            'C132 H104 B2 N12 Ru2'
_chemical_formula_weight         2082.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 105.76(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.070(8)
_cell_length_b                   11.795(2)
_cell_length_c                   26.950(5)
_cell_measurement_reflns_used    12457
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3486
_cell_measurement_theta_min      0.7851
_cell_volume                     11647(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.1281
_diffrn_reflns_av_sigmaI/netI    0.1419
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            32187
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       plate
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.047
_refine_diff_density_min         -0.812
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     924
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.1878
_refine_ls_R_factor_gt           0.1364
_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^)+(0.0982P)^2^+144.0638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2892
_refine_ls_wR_factor_ref         0.3204
_reflns_number_gt                6931
_reflns_number_total             10221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400082z_si_002.cif
_cod_data_source_block           a
_cod_database_code               4334380