Towards an efficient blue emission cationic Ir(iii) complex with azole-type ancillary ligands: a joint theoretical and experimental study
Huang, Shao-Fen; Sun, Hai-Zhu; Shan, Guo-Gang; Wu, Yong; Zhang, Min; Su, Zhong-Min; New J. Chem. 40 (2016) 4635–; doi:10.1039/C5NJ03045E

data_7055411
_publ_section_title
;
 Towards an efficient blue emission cationic Ir(iii) complex with
 azole-type ancillary ligands: a joint theoretical and experimental study
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              4635
_journal_paper_doi               10.1039/C5NJ03045E
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C28.5 H23 Cl3 F10 Ir N8 P'
_chemical_formula_weight         997.07
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-05 deposited with the CCDC.
2016-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                103.2960(13)
_cell_angle_beta                 99.1430(15)
_cell_angle_gamma                109.7520(14)
_cell_formula_units_Z            2
_cell_length_a                   11.2530(8)
_cell_length_b                   11.5830(8)
_cell_length_c                   15.2630(11)
_cell_measurement_reflns_used    10207
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.000
_cell_measurement_theta_min      1.962
_cell_volume                     1760.3(2)
_computing_cell_refinement       'Bruker SAINT v8.34a'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT v8.34a'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL & local programs'
_computing_structure_refinement  'SHELXL-2015/1 (Sheldrick, 2015)'
_computing_structure_solution    'Bruker SHELXTL 2014/4'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0765
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10207
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.962
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.154
_exptl_absorpt_correction_T_max  0.385
_exptl_absorpt_correction_T_min  0.258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/4 Bruker AXS Madison WI USA'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         6197
_refine_ls_number_restraints     1773
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0381P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0908
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4968
_reflns_number_total             6197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj03045e2.cif
_cod_data_source_block           22
_cod_depositor_comments
'Adding full bibliography for 7055409--7055411.cif.'
_cod_original_formula_sum        'C28.50 H23 Cl3 F10 Ir N8 P'
_cod_database_code               7055411
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.316
_shelx_estimated_absorpt_t_max   0.448
_shelx_res_checksum              81449