Near-Infrared Phosphorescent Iridium(III) Benzonorrole Complexes Possessing Pyridine-based Axial Ligands.
Maurya, Yogesh Kumar; Ishikawa, Takahiro; Kawabe, Yasunori; Ishida, Masatoshi; Toganoh, Motoki; Mori, Shigeki; Yasutake, Yuhsuke; Fukatsu, Susumu; Furuta, Hiroyuki; Inorganic chemistry 55 (2016) 6223–6230; doi:10.1021/acs.inorgchem.6b00853

data_4348017
_publ_section_title
;
 Near-Infrared Phosphorescent Iridium(III) Benzonorrole Complexes
 Possessing Pyridine-based Axial Ligands.
;
_journal_issue                   12
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6223
_journal_page_last               6230
_journal_paper_doi               10.1021/acs.inorgchem.6b00853
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C55 H30 F15 Ir N8, C6 H14'
_chemical_formula_sum            'C61 H44 F15 Ir N8'
_chemical_formula_weight         1366.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.406(6)
_cell_angle_beta                 89.660(8)
_cell_angle_gamma                70.254(6)
_cell_formula_units_Z            2
_cell_length_a                   11.0104(17)
_cell_length_b                   15.3207(16)
_cell_length_c                   19.061(3)
_cell_measurement_reflns_used    9469
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.36
_cell_measurement_theta_min      2.03
_cell_volume                     2742.0(7)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.1.1 (Rigaku, 2015)'
_computing_publication_material  'CrystalStructure 4.1.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            47662
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         1.988
_diffrn_source                   'Varimax 50 kV 24 mA Rotating anode'
_exptl_absorpt_coefficient_mu    2.535
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.996
_refine_diff_density_min         -1.848
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     861
_refine_ls_number_reflns         13229
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+8.7464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11823
_reflns_number_total             13229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00853_si_003.cif
_cod_data_source_block           Ir-6c
_cod_database_code               4348017
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.884
_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              27503
_shelx_hkl_checksum              30752