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_7133768
_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            'C43 H29 Ir N4 O3 S2'
_chemical_formula_weight         906.02
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-20 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.365(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.564(2)
_cell_length_b                   14.1664(19)
_cell_length_c                   15.798(2)
_cell_measurement_reflns_used    9985
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.49
_cell_volume                     3426.4(8)
_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 1.000
_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  0.0327
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20884
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         1.691
_exptl_absorpt_coefficient_mu    4.069
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.756
_exptl_crystal_description       Rock
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.787
_refine_diff_density_min         -1.251
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7877
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0339P)^2^+0.9837P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0619
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7046
_reflns_number_total             7877
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03220a2.cif
_cod_data_source_block           bt-C4
_cod_depositor_comments
'Adding full bibliography for 7133767--7133769.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7133768
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.375
_shelx_estimated_absorpt_t_max   0.497
_shelx_res_checksum              92758
_shelx_hkl_checksum              61716