Tuning Photophysical and Electrochemical Properties of Cationic Iridium(III) Complex Salts with Imidazolyl Substituents by Proton and Anions
Zhao, Qiang; Liu, Shujuan; Shi, Mei; Li, Fuyou; Jing, Hao; Yi, Tao; Huang, Chunhui; Organometallics 26 (2007) 5922–; doi:10.1021/om700623j

data_4073786
_publ_section_title
;
 Tuning Photophysical and Electrochemical Properties of Cationic
 Iridium(III) Complex Salts with Imidazolyl Substituents by Proton and
 Anions
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              5922
_journal_paper_doi               10.1021/om700623j
_journal_volume                  26
_journal_year                    2007
_chemical_formula_sum            'C43 H30 Cl4 F6 Ir N6 O0 P'
_chemical_formula_weight         1109.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.05(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.079(3)
_cell_length_b                   12.862(3)
_cell_length_c                   23.706(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4286.7(16)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    '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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0480
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21251
_diffrn_reflns_theta_full        27.19
_diffrn_reflns_theta_max         27.19
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    3.468
_exptl_absorpt_correction_T_max  0.7689
_exptl_absorpt_correction_T_min  0.7231
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.964
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.964
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0783
_refine_ls_wR_factor_ref         0.0901
_reflns_number_gt                6309
_reflns_number_total             9486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om700623j-file001.cif
_cod_data_source_block           f50303a
_cod_original_cell_volume        4286.7(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4073786