Using Substituted Cyclometalated Quinoxaline Ligands To Finely Tune the Luminescence Properties of Iridium(III) Complexes
Emily E. Langdon-Jones; Andrew J. Hallett; Jack D. Routledge; David A. Crole; Benjamin D. Ward; James A. Platts; Simon J. A. Pope; Inorganic Chemistry 52 (2013) 448–456; doi:10.1021/ic301853t

data_4331685
_publ_section_title
;
 Using Substituted Cyclometalated Quinoxaline Ligands To Finely Tune the
 Luminescence Properties of Iridium(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              448
_journal_page_last               456
_journal_paper_doi               10.1021/ic301853t
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C72 H74 F6 Ir N8 O2 P'
_chemical_formula_weight         1420.56
_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                69.570(8)
_cell_angle_beta                 70.153(7)
_cell_angle_gamma                73.293(7)
_cell_formula_units_Z            2
_cell_length_a                   13.5387(16)
_cell_length_b                   17.488(3)
_cell_length_c                   19.205(2)
_cell_measurement_reflns_used    8290
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.19
_cell_measurement_theta_min      1.17
_cell_volume                     3933.6(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_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  0.0882
_diffrn_reflns_av_sigmaI/netI    0.1279
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13353
_diffrn_reflns_theta_full        21.19
_diffrn_reflns_theta_max         21.19
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.775
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_correction_T_min  0.6180
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
The structure contains solvent (CHCl3). The solvent molecules (approx. 4)
were found in multiply disordered sites, and in sub-stoichiometric
quantities. Modelling the disorder gave improved refinement, but was
nevertheless inadequate. The solvent was therefore modelled using Squeeze.
The refinement subsequently proceeded normally.
;
_refine_diff_density_max         2.699
_refine_diff_density_min         -2.045
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     811
_refine_ls_number_reflns         8290
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      4.073
_refine_ls_R_factor_all          0.1363
_refine_ls_R_factor_gt           0.1045
_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^)+(0.1809P)^2^+120.7967P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2556
_refine_ls_wR_factor_ref         0.2783
_reflns_number_gt                5945
_reflns_number_total             8290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301853t_si_002_1.cif
_cod_data_source_block           Ir(L3)2doabpy
_cod_original_cell_volume        3933.7(9)
_cod_database_code               4331685