Carborane tuning of photophysical properties of phosphorescent iridium(III) complexes
Chao Shi; Huibin Sun; Qibai Jiang; Qiang Zhao; Jingxia Wang; Wei Huang; Hong Yan; Chem.Commun. 49 (2013) 4746–; doi:10.1039/c3cc40996a

data_7109299
_publ_section_title
;
 Carborane tuning of photophysical properties of phosphorescent
 iridium(III) complexes
;
_journal_name_full               Chem.Commun.
_journal_page_first              4746
_journal_paper_doi               10.1039/c3cc40996a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C83 H102 B40 Cl14 F12 Ir2 N8 P2'
_chemical_formula_weight         2814.77
_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
_cell_angle_alpha                100.030(4)
_cell_angle_beta                 90.447(4)
_cell_angle_gamma                96.384(5)
_cell_formula_units_Z            2
_cell_length_a                   15.627(4)
_cell_length_b                   15.656(4)
_cell_length_c                   27.437(7)
_cell_measurement_temperature    123(2)
_cell_volume                     6567(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            52606
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    2.393
_exptl_absorpt_correction_T_max  0.7622
_exptl_absorpt_correction_T_min  0.6461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2772
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.960
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1477
_refine_ls_number_reflns         25583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                17556
_reflns_number_total             25583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc40996a.txt
_cod_data_source_block           20121213c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109299