Synthesis and Structural, Electrochemical, and Optical Properties of Ru(II) Complexes with Azobis(2,2'-bipyridine)s
Joe Otsuki; Nobuyuki Omokawa; Kenji Yoshiba; Isao Yoshikawa; Tetsuo Akasaka; Tomoyoshi Suenobu; Toshio Takido; Koji Araki; Shunichi Fukuzumi; Inorganic Chemistry 42 (2003) 3057–3066; doi:10.1021/ic026040g

data_4313555
_publ_section_title
;
 Synthesis and Structural, Electrochemical, and Optical Properties of
 Ru(II) Complexes with Azobis(2,2'-bipyridine)s
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3057
_journal_page_last               3066
_journal_paper_doi               10.1021/ic026040g
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C20 H14 N6'
_chemical_formula_sum            'C20 H14 N6'
_chemical_formula_weight         338.37
_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                 166.3251(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   22.4950(10)
_cell_length_b                   6.2560(3)
_cell_length_c                   23.6990(10)
_cell_measurement_reflns_used    6428
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.43
_cell_measurement_theta_min      3.95
_cell_volume                     788.47(8)
_computing_cell_refinement       'Denzo and Scalepack'
_computing_data_collection       'MacScience Xpress'
_computing_data_reduction        'Denzo and Scalepack'
_computing_molecular_graphics    maXus
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.887
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_device_type  'MacScience DIP-Labo'
_diffrn_measurement_method       IP
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            6428
_diffrn_reflns_theta_full        73.43
_diffrn_reflns_theta_max         73.43
_diffrn_reflns_theta_min         3.95
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9157
_exptl_absorpt_correction_T_min  0.8146
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         1402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0597
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.3235P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                1344
_reflns_number_total             1402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026040gsi20030321_102023_1.cif
_cod_data_source_block           5,5''-azo
_cod_original_cell_volume        788.46(6)
_cod_database_code               4313555