Bimetallic iridium(III) complexes consisting of Ir(ppy)(2) units (ppy = 2-phenylpyridine) and two laterally connected N/Ν chelates as bridge: synthesis, separation, and photophysical properties.
Auffrant, Audrey; Barbieri, Andrea; Barigelletti, Francesco; Lacour, Jérôme; Mobian, Pierre; Collin, Jean-Paul; Sauvage, Jean-Pierre; Ventura, Barbara; Inorganic chemistry 46 (2007) 6911–6919; doi:10.1021/ic700494e

data_4339940
_publ_section_title
;
 Bimetallic iridium(III) complexes consisting of Ir(ppy)(2) units (ppy =
 2-phenylpyridine) and two laterally connected N/\N chelates as bridge:
 synthesis, separation, and photophysical properties.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6911
_journal_page_last               6919
_journal_paper_doi               10.1021/ic700494e
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C68 H49 Cl2 Ir2 N9 O8'
_chemical_formula_sum            'C68 H49 Cl2 Ir2 N9 O8'
_chemical_formula_weight         1575.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 107.8870(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   51.3660(6)
_cell_length_b                   15.0240(2)
_cell_length_c                   16.3830(2)
_cell_measurement_reflns_used    16856
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     12032.0(3)
_computing_cell_refinement       'Denzo (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo (Nonius B.V., 1998)'
_computing_molecular_graphics    'PLATON 98 (Spek, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '\p scans'
_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  0.0591
_diffrn_reflns_av_sigmaI/netI    0.0969
_diffrn_reflns_limit_h_max       72
_diffrn_reflns_limit_h_min       -71
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31302
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    4.575
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6176
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.689
_refine_diff_density_min         -2.049
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         17569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0153P)^2^+70.0834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                12465
_reflns_number_total             17569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700494e-file001.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4339940