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_1555235
_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            'C39 H34 F3 Ir N6'
_chemical_formula_weight         835.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                90
_cell_angle_beta                 116.007(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.270(8)
_cell_length_b                   20.718(6)
_cell_length_c                   14.832(4)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.26
_cell_volume                     7531(4)
_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 0.985
_diffrn_measured_fraction_theta_max 0.983
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            31630
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.020
_diffrn_reflns_theta_min         1.287
_exptl_absorpt_coefficient_mu    3.595
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4281
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_description       plate
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.040
_refine_diff_density_max         6.466
_refine_diff_density_min         -4.224
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     449
_refine_ls_number_reflns         7309
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0882
_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^)+580.3679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1765
_refine_ls_wR_factor_ref         0.2105
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5280
_reflns_number_total             7309
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9sc01386e2.cif
_cod_data_source_block           3b
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1555235
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.870
_shelx_res_checksum              57380
_shelx_fab_checksum              42625
_platon_squeeze_void_probe_radius 1.20