Dual-emitting cyclometalated Ir(III) complexes with salicylaldimine-bound fluorophores for ratiometric oxygen sensing.
Tidma, Sirawit; Sutton, Gregory D.; Dang, Linh T. M.; Jiang, Chenggang; Teets, Thomas S.; Chemical communications (Cambridge, England) 60 (2024) 11572–11575; doi:10.1039/d4cc03220a

data_7133769
_publ_section_title
;
 Dual-emitting cyclometalated Ir(III) complexes with salicylaldimine-bound
 fluorophores for ratiometric oxygen sensing.
;
_journal_issue                   81
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              11572
_journal_page_last               11575
_journal_paper_doi               10.1039/d4cc03220a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_sum            'C47 H32 Ir N3 O3'
_chemical_formula_weight         878.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.260(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.022(3)
_cell_length_c                   19.645(6)
_cell_measurement_reflns_used    3009
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.32
_cell_volume                     3462.6(18)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_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  0.0612
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       22
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_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         1.699
_exptl_absorpt_coefficient_mu    3.907
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_description       rock
_exptl_crystal_F_000             1744
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_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         2.001
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7606
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0905
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5846
_reflns_number_total             7606
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03220a2.cif
_cod_data_source_block           piq-C3
_cod_depositor_comments
'Adding full bibliography for 7133767--7133769.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133769
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.673
_shelx_res_checksum              28255
_shelx_hkl_checksum              13253