Mixed-carbene cyclometalated iridium complexes with saturated blue luminescence.
Na, Hanah; Cañada, Louise M; Wen, Zhili; I-Chia Wu, Judy; Teets, Thomas S.; Chemical science 10 (2019) 6254–6260; doi:10.1039/c9sc01386e

data_1555234
_publ_section_title
;
 Mixed-carbene cyclometalated iridium complexes with saturated blue
 luminescence.
;
_journal_issue                   25
_journal_name_full               'Chemical science'
_journal_page_first              6254
_journal_page_last               6260
_journal_paper_doi               10.1039/c9sc01386e
_journal_volume                  10
_journal_year                    2019
_chemical_formula_sum            'C31 H30 F3 Ir N6'
_chemical_formula_weight         735.81
_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
_audit_update_record
;
2018-11-14 deposited with the CCDC.	2019-05-27 downloaded from the CCDC.
;
_cell_angle_alpha                86.526(4)
_cell_angle_beta                 65.199(4)
_cell_angle_gamma                85.672(4)
_cell_formula_units_Z            4
_cell_length_a                   14.228(5)
_cell_length_b                   15.407(6)
_cell_length_c                   16.166(6)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.50
_cell_volume                     3206(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_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 0.993
_diffrn_measured_fraction_theta_max 0.991
_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  0.0581
_diffrn_reflns_av_unetI/netI     0.0707
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36765
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.326
_exptl_absorpt_coefficient_mu    4.210
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.090
_refine_diff_density_max         11.997
_refine_diff_density_min         -4.948
_refine_diff_density_rms         0.385
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     745
_refine_ls_number_reflns         12993
_refine_ls_number_restraints     764
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0977
_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^)+(0.1544P)^2^+125.7637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2345
_refine_ls_wR_factor_ref         0.3004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8435
_reflns_number_total             12993
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01386e2.cif
_cod_data_source_block           3a
_cod_database_code               1555234
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.242
_shelx_estimated_absorpt_t_max   0.703
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              24901
_shelx_fab_checksum              16606