Electronic Communication between Two Amine Redox Centers Bridged by a Bis(terpyridine)ruthenium(II) Complex
Chang-Jiang Yao; Jiannian Yao; Yu-Wu Zhong; Inorganic Chemistry 50 (2011) 6847–6849; doi:10.1021/ic200701j

data_4325783
_publ_section_title
;
 Electronic Communication between Two Amine Redox Centers Bridged by a
 Bis(terpyridine)ruthenium(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6847
_journal_page_last               6849
_journal_paper_doi               10.1021/ic200701j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C129 H109 Cl39 F0 N20 O20 P0 Ru2'
_chemical_formula_weight         3844.05
_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                97.57(3)
_cell_angle_beta                 102.43(3)
_cell_angle_gamma                90.03(3)
_cell_formula_units_Z            1
_cell_length_a                   10.858(2)
_cell_length_b                   18.726(4)
_cell_length_c                   20.548(4)
_cell_measurement_reflns_used    11514
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.3707
_cell_measurement_theta_min      1.0242
_cell_volume                     4042.7(15)
_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, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0609
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45979
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.898
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             1934
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.35
_refine_diff_density_max         3.864
_refine_diff_density_min         -2.167
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.0059(9)
_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   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         16508
_refine_ls_number_restraints     615
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1329
_refine_ls_R_factor_gt           0.1242
_refine_ls_shift/su_max          0.848
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1774P)^2^+23.8331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3267
_refine_ls_wR_factor_ref         0.3380
_reflns_number_gt                15049
_reflns_number_total             16508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200701j_si_002.cif
_cod_data_source_block           a
_cod_original_cell_volume        4042.3(14)
_cod_database_code               4325783