Efficient near-infrared luminescence from bis-cyclometalated iridium(iii) complexes with rigid quinoline-derived ancillary ligands.
Lai, Po-Ni; Yoon, Sungwon; Teets, Thomas S.; Chemical communications (Cambridge, England) 56 (2020) 8754–8757; doi:10.1039/d0cc02745f

data_7126690
_publ_section_title
;
 Efficient near-infrared luminescence from bis-cyclometalated iridium(iii)
 complexes with rigid quinoline-derived ancillary ligands.
;
_journal_issue                   62
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8754
_journal_page_last               8757
_journal_paper_doi               10.1039/d0cc02745f
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C52 H32 Cl2 Ir N3 O S2'
_chemical_formula_weight         1042.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-07 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                91.8180(10)
_cell_angle_beta                 106.5500(10)
_cell_angle_gamma                94.1740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9146(16)
_cell_length_b                   12.9032(19)
_cell_length_c                   14.947(2)
_cell_measurement_reflns_used    7963
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.78
_cell_measurement_theta_min      2.19
_cell_volume                     2009.4(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0633
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42541
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_min         1.423
_exptl_absorpt_coefficient_mu    3.606
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       Block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.604
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         9341
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0402P)^2^+3.3909P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7865
_reflns_number_total             9341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc02745f2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7126690--7126691.cif.'
_cod_database_code               7126690
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.443
_shelx_estimated_absorpt_t_max   0.692
_shelx_res_checksum              91265