Highly Efficient Red-Emitting Bis-Cyclometalated Iridium Complexes.
Lai, Po-Ni; Brysacz, Caroline H.; Alam, Md Kamrul; Ayoub, Nicholas A.; Gray, Thomas G.; Bao, Jiming; Teets, Thomas S.; Journal of the American Chemical Society 140 (2018) 10198–10207; doi:10.1021/jacs.8b04841

data_4132556
_publ_section_title
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 Highly Efficient Red-Emitting Bis-Cyclometalated Iridium Complexes.
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_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10198
_journal_page_last               10207
_journal_paper_doi               10.1021/jacs.8b04841
_journal_volume                  140
_journal_year                    2018
_chemical_formula_sum            'C41 H32 Ir N3 O'
_chemical_formula_weight         774.89
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.665(3)
_cell_angle_beta                 100.755(3)
_cell_angle_gamma                103.614(3)
_cell_formula_units_Z            2
_cell_length_a                   8.441(2)
_cell_length_b                   11.844(3)
_cell_length_c                   16.460(4)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.37
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37058
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         1.277
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
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_exptl_crystal_description       plate
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         3.422
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6830
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0263P)^2^+1.8253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0520
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6484
_reflns_number_total             6830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja8b04841_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        1549.1(7)
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_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.780
_shelx_res_checksum              99078
_shelx_hkl_checksum              54351