Bis(bipyridine)ruthenium(II) Complexes with an Aliphatic Sulfinato Donor: Synthesis, Characterization, and Properties
Motoshi Tamura; Kiyoshi Tsuge; Asako Igashira-Kamiyama; Takumi Konno; Inorganic Chemistry 50 (2011) 4764–4771; doi:10.1021/ic102319p

data_4325159
_publ_section_title
;
 Bis(bipyridine)ruthenium(II) Complexes with an Aliphatic Sulfinato Donor:
 Synthesis, Characterization, and Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4764
_journal_page_last               4771
_journal_paper_doi               10.1021/ic102319p
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24.5 H27.25 F4.5 N6 O4.06 P0.5 Ru S1.5'
_chemical_formula_weight         720.92
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.7112(10)
_cell_length_b                   21.7112(10)
_cell_length_c                   27.959(9)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.28
_cell_measurement_theta_min      3.03
_cell_volume                     13179(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS VII'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52771
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       platelet
_exptl_crystal_F_000             5836
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         14159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0739P)^2^+16.3082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1257
_reflns_number_gt                13095
_reflns_number_total             14159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102319p_si_002_1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C24.50 H27.25 F4.50 N6 O4.06 P0.50 Ru S1.50'
_cod_database_code               4325159