Novel phosphorescent cationic iridium(III) complexes with o- carboranylation on the ancillary N^N ligand
Li, Xiang; Yin, Yongheng; Yan, Hong; Lu, Changsheng; Zhao, Qiang; Dalton Trans.  (2017) –; doi:10.1039/C7DT02009K

data_7043547
_publ_section_title
;
 Novel phosphorescent cationic iridium(III) complexes with o-
 carboranylation on the ancillary N^N ligand
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02009K
_journal_year                    2017
_chemical_formula_sum            'C33 H34 B11 F6 Ir N4 P'
_chemical_formula_weight         942.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                84.627(11)
_cell_angle_beta                 74.209(10)
_cell_angle_gamma                85.500(11)
_cell_formula_units_Z            4
_cell_length_a                   13.659(9)
_cell_length_b                   16.699(11)
_cell_length_c                   19.574(12)
_cell_measurement_reflns_used    10404
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.010
_cell_measurement_theta_min      0.981
_cell_volume                     4271(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23057
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    3.219
_exptl_absorpt_correction_T_max  0.5798
_exptl_absorpt_correction_T_min  0.4769
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       power
_exptl_crystal_F_000             1844
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.852
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     971
_refine_ls_number_reflns         14776
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0651P)^2^+52.5987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                10404
_reflns_number_total             14776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt02009k2.cif
_cod_data_source_block           1-sr
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7043547