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_7133767
_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_moiety
'4(C43 H28 Ir N3 O3 S2), 4(C H2 Cl2), 4(C2), 4[]'
_chemical_formula_sum            'C44 H30 Cl2 Ir N3 O3 S2'
_chemical_formula_weight         975.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-10-20
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-05-15 deposited with the CCDC.	2024-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.657(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1502(17)
_cell_length_b                   24.938(4)
_cell_length_c                   14.546(2)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    123.20
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.47
_cell_volume                     3975.0(10)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123.20
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24800
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.563
_diffrn_reflns_theta_min         1.633
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    3.643
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1232 before and 0.0372 after correction.
The Ratio of minimum to maximum transmission is 0.6576.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       ROCK
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         9149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0221P)^2^+6.7447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0592
_refine_ls_wR_factor_ref         0.0605
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8335
_reflns_number_total             9149
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc03220a2.cif
_cod_data_source_block           bt-C3
_cod_depositor_comments
'Adding full bibliography for 7133767--7133769.cif.'
_cod_database_code               7133767
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.529
_shelx_estimated_absorpt_t_min   0.338
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B)
2.b Aromatic/amide H refined with riding coordinates:
 C62(H62), C23(H23), C57(H57), C56(H56), C36(H36), C16(H16), C68(H68),
 C33(H33), C44(H44), C43(H43), C35(H35), C53(H53), C34(H34), C15(H15), C24(H24),
  C69(H69), C65(H65), C25(H25), C46(H46), C55(H55), C14(H14), C45(H45),
 C54(H54), C26(H26), C13(H13)
2.c Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              92473
_shelx_hkl_checksum              37599
_shelx_fab_checksum              15689
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'