Synthesis, Structure, Photophysics, Electrochemistry, and Ion-Binding Studies of Ruthenium(II) 1,10-Phenanthroline Complexes Containing Thia-, Selena-, and Aza-Crown Pendants
Mei-Jin Li; Ben Wai-Kin Chu; Nianyong Zhu; Vivian Wing-Wah Yam; Inorganic Chemistry 46 (2007) 720–733; doi:10.1021/ic061507z

data_4307005
_publ_section_title
;
Synthesis, Structure, Photophysics, Electrochemistry, and Ion-Binding
Studies of Ruthenium(II) 1,10-Phenanthroline Complexes Containing Thia-,
Selena-, and Aza-Crown Pendants
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              720
_journal_page_last               733
_journal_paper_doi               10.1021/ic061507z
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C70 H40 Ru1 S3'
_chemical_formula_sum            'C44 H49 Cl2 N7 O14 Ru S2'
_chemical_formula_weight         1135.99
_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                91.05(3)
_cell_angle_beta                 103.92(3)
_cell_angle_gamma                114.18(3)
_cell_formula_units_Z            2
_cell_length_a                   12.101(2)
_cell_length_b                   12.517(2)
_cell_length_c                   18.818(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2501.8(11)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.570
_diffrn_measured_fraction_theta_max 0.570
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.1120
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            8719
_diffrn_reflns_theta_full        24.57
_diffrn_reflns_theta_max         24.57
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1321P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1920
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                3005
_reflns_number_total             4786
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061507zsi20060810_123208.cif
_cod_data_source_block           mar1531
_cod_original_cell_volume        2501.8(8)
_cod_database_code               4307005