Synthesis, X-ray structure, photophysical properties, and theoretical studies of six-membered cyclometalated iridium(iii) complexes: revisiting Ir(pnbi)<sub>2</sub>(acac).
Yamada, Kie; Mori, Hirotoshi; Sugaya, Tomoaki; Tadokoro, Makoto; Maeba, Junichi; Nozaki, Koichi; Haga, Masa-Aki; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15212–15219; doi:10.1039/c9dt03392k

data_7701263
_publ_section_title
;
 Synthesis, X-ray structure, photophysical properties, and theoretical
 studies of six-membered cyclometalated iridium(iii) complexes: revisiting
 Ir(pnbi)<sub>2</sub>(acac).
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15212
_journal_page_last               15219
_journal_paper_doi               10.1039/c9dt03392k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C51 H37 Ir N4 O2'
_chemical_formula_sum            'C51 H37 Ir N4 O2'
_chemical_formula_weight         930.10
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_update_record
;
2019-08-12 deposited with the CCDC.    2019-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.930(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   20.490(5)
_cell_length_b                   13.025(3)
_cell_length_c                   15.824(4)
_cell_measurement_reflns_used    7858
_cell_measurement_temperature    93
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.59
_cell_volume                     4061.0(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1159
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            33031
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.344
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856.00
_exptl_crystal_size_max          0.097
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.084
_refine_diff_density_max         2.030
_refine_diff_density_min         -2.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     525
_refine_ls_number_reflns         9291
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0913
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0256P)^2^+29.2156P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                7020
_reflns_number_total             9291
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c9dt03392k2.cif
_cod_data_source_block           20130729_taya-Hagaken-kie
_cod_depositor_comments
'Adding full bibliography for 7701262--7701263.cif.'
_cod_original_cell_volume        4061.1(17)
_cod_database_code               7701263