Phosphorescent cyclometalated Ir(iii) complexes comprising chelating thiolate ligands as pH-activatable sensors
Paziresh, Sareh; Aghakhanpour, Reza Babadi; Shahsavari, Hamid R.; Dolatyari, Vahideh; Ara, Irene; Nabavizadeh, S. Masoud; New Journal of Chemistry 47 (2023) 1378–1387; doi:10.1039/D2NJ05209A

data_7062135
_publ_section_title
;
 Phosphorescent cyclometalated Ir(iii) complexes comprising chelating
 thiolate ligands as pH-activatable sensors
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1378
_journal_page_last               1387
_journal_paper_doi               10.1039/D2NJ05209A
_journal_volume                  47
_journal_year                    2023
_chemical_formula_sum            'C38 H29 Ir N4 O5 S'
_chemical_formula_weight         845.91
_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-2018/3
_audit_update_record
;
2022-11-30 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                96.688(2)
_cell_angle_beta                 100.159(2)
_cell_angle_gamma                92.890(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1852(7)
_cell_length_b                   12.9336(7)
_cell_length_c                   13.8984(8)
_cell_measurement_reflns_used    9702
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.324
_cell_measurement_theta_min      2.471
_cell_volume                     1609.90(18)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_collection       'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS, 2016) in APEX4'
_computing_molecular_graphics    'XP program, SHELXTL v6.12, Bruker2000'
_computing_publication_material  'XCIF program, PLATON(Spek, 1998)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            74974
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.042
_diffrn_source                   'high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.265
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS: Area-Detector Absorption Correction (version 2016/02). 
 Bruker-AXS within APEX4 package. Madison 2016.
;
_exptl_crystal_colour            dark-res
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_exptl_crystal_description       triangular-prism
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         2.064
_refine_diff_density_min         -2.943
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.412
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0284
_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^)+9.6251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7246
_reflns_number_total             7583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05209a3.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7062135--7062136.cif.'
_cod_original_cell_volume        1609.89(18)
_cod_database_code               7062135
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.587
_shelx_estimated_absorpt_t_max   0.700
_shelx_res_checksum              1664