Series of new cationic iridium(III) complexes with tunable emission wavelength and excited state properties: structures, theoretical calculations, and photophysical and electrochemical properties.
Zhao, Qiang; Liu, Shujuan; Shi, Mei; Wang, Chuanming; Yu, Mengxiao; Li, Lei; Li, Fuyou; Yi, Tao; Huang, Chunhui; Inorganic chemistry 45 (2006) 6152–6160; doi:10.1021/ic052034j

data_4350142
_publ_section_title
;
 Series of new cationic iridium(III) complexes with tunable emission
 wavelength and excited state properties: structures, theoretical
 calculations, and photophysical and electrochemical properties.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6152
_journal_page_last               6160
_journal_paper_doi               10.1021/ic052034j
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C42 H28 Cl F0 Ir N4 O4 P0'
_chemical_formula_weight         880.33
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_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                 106.64(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.645(6)
_cell_length_b                   10.500(2)
_cell_length_c                   20.926(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6662(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14519
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    4.141
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7892
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3472
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.429
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+5.2123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0710
_refine_ls_wR_factor_ref         0.0742
_reflns_number_gt                5103
_reflns_number_total             5872
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic052034jsi20060227_081221.cif
_cod_data_source_block           50825a
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4350142