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_4313556
_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_sum            'C60 H50 F24 N14 P4 Ru2'
_chemical_formula_weight         1749.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 106.5200(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   38.8260(7)
_cell_length_b                   15.7020(3)
_cell_length_c                   27.5720(4)
_cell_measurement_reflns_used    86620
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      73.08
_cell_measurement_theta_min      2.37
_cell_volume                     16115.3(5)
_computing_cell_refinement       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      301(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0561
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86620
_diffrn_reflns_theta_full        73.08
_diffrn_reflns_theta_max         73.08
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    4.682
_exptl_absorpt_correction_T_max  0.7967
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             6976
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.929
_refine_diff_density_min         -1.729
_refine_diff_density_rms         0.248
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.35(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.536
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1164
_refine_ls_number_reflns         20160
_refine_ls_number_restraints     710
_refine_ls_restrained_S_all      2.501
_refine_ls_R_factor_all          0.2832
_refine_ls_R_factor_gt           0.2235
_refine_ls_shift/su_max          0.745
_refine_ls_shift/su_mean         0.059
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5830
_refine_ls_wR_factor_ref         0.6331
_reflns_number_gt                12348
_reflns_number_total             20160
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic026040gsi20030321_102023_2.cif
_cod_data_source_block           Ru(5,5''-azo)Ru
_cod_database_code               4313556