Novel phosphorescent triptycene-based Ir(iii) complexes for organic light-emitting diodes.
Wang, Yue; Xiao, Yu-Ping; Zhou, Yue-Yue; Hu, Cheng-Gui; Tong, Bi-Hai; Ye, Shang-Hui; Mei, Qun-Bo; Dalton transactions (Cambridge, England : 2003) 48 (2019) 16289–16297; doi:10.1039/c9dt03182k

data_7702242
_publ_section_title
;
 Novel phosphorescent triptycene-based Ir(iii) complexes for organic
 light-emitting diodes.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16289
_journal_page_last               16297
_journal_paper_doi               10.1039/c9dt03182k
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C80 H57 Cl2 F3 Ir N7'
_chemical_formula_weight         1436.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-07-14 deposited with the CCDC.	2019-10-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.7191(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9712(6)
_cell_length_b                   28.4832(12)
_cell_length_c                   22.9004(10)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.53
_cell_volume                     8144.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0373
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       29
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_diffrn_reflns_number            71356
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.611
_diffrn_reflns_theta_min         2.081
_diffrn_source                   '\f and \w scans'
_exptl_absorpt_coefficient_mu    1.754
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_description       block
_exptl_crystal_F_000             2896
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     841
_refine_ls_number_reflns         18808
_refine_ls_number_restraints     939
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.005
_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^+7.6698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15661
_reflns_number_total             18808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03182k2.cif
_cod_data_source_block           p21n
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7702242
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.710
_shelx_estimated_absorpt_t_max   0.743
_shelx_res_checksum              45372
_shelx_fab_checksum              68371