Ratiometric oxygen sensors of cyclometalated iridium(III) with enhanced quantum yields and variable dynamic ranges.
Sutton, Gregory D.; Jiang, Chenggang; Liu, Gardenia; Teets, Thomas S.; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt00350g

data_7712318
_publ_section_title
;
 Ratiometric oxygen sensors of cyclometalated iridium(III) with enhanced
 quantum yields and variable dynamic ranges.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00350g
_journal_year                    2023
_chemical_formula_sum            'C56 H46 B Cl F2 Ir N5 S2'
_chemical_formula_weight         1129.56
_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
;
2022-10-31 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
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_cell_angle_gamma                100.1960(10)
_cell_formula_units_Z            2
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_cell_length_b                   15.1859(17)
_cell_length_c                   18.717(2)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      2.28
_cell_volume                     2704.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_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 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0628
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_limit_l_min       -24
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.141
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       Block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.330
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_refine_diff_density_max         1.958
_refine_diff_density_min         -0.735
_refine_diff_density_rms         0.139
_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         12477
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0470P)^2^+0.0258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11086
_reflns_number_total             12477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00350g2.cif
_cod_data_source_block           gs2_sq
_cod_original_cell_volume        2704.7(5)
_cod_database_code               7712318
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.476
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              34961
_shelx_hkl_checksum              38069
_shelx_fab_checksum              32095