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_7062136
_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            'C41 H28 Ir N3 O4 S2'
_chemical_formula_weight         882.98
_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
;
2022-02-21 deposited with the CCDC.	2022-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                95.2280(10)
_cell_angle_beta                 101.4610(10)
_cell_angle_gamma                97.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   9.15940(10)
_cell_length_b                   13.8302(2)
_cell_length_c                   14.2302(2)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.293
_cell_measurement_theta_min      2.539
_cell_volume                     1737.92(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.995
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            83823
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.309
_diffrn_reflns_theta_min         2.449
_diffrn_source                   'high brilliance microfocus sealed tube'
_exptl_absorpt_coefficient_mu    4.010
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6376
_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            garnet
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_description       triangular-prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.137
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         8614
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0141
_refine_ls_R_factor_gt           0.0140
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0145P)^2^+1.5688P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0351
_refine_ls_wR_factor_ref         0.0352
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8561
_reflns_number_total             8614
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj05209a3.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7062135--7062136.cif.'
_cod_database_code               7062136
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.501
_shelx_estimated_absorpt_t_max   0.690
_shelx_res_checksum              149