AIE-active Ir(III) complexes as type-I dominant photosensitizers for efficient photodynamic therapy.
Tong, Jialin; Yang, Xinyue; Song, Xiaoxian; Liang, Jie; Huang, Shanshan; Mao, Huiting; Akhtar, Mansoor; Liu, Ao; Shan, Guo-Gang; Li, Guangfu; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1105–1112; doi:10.1039/d2dt03404b

data_7712053
_publ_section_title
;
 AIE-active Ir(III) complexes as type-I dominant photosensitizers for
 efficient photodynamic therapy.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1105
_journal_page_last               1112
_journal_paper_doi               10.1039/d2dt03404b
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C66 H48 Ir N5 O2'
_chemical_formula_sum            'C66 H48 Ir N5 O2'
_chemical_formula_weight         1135.36
_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   geom
_audit_creation_date             2018-12-10
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-10-11 deposited with the CCDC.	2022-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.354(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1462(11)
_cell_length_b                   14.0770(8)
_cell_length_c                   22.2847(13)
_cell_measurement_reflns_used    9217
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      50.000
_cell_measurement_theta_min      1.953
_cell_volume                     5818.7(6)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      173.01
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5\% \w and 0.5\% \f scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0427
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62621
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.650
_diffrn_reflns_theta_min         2.729
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    77.311
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    5.021
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7540
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.824
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     671
_refine_ls_number_reflns         10760
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.823
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9434
_reflns_number_total             10760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03404b2.cif
_cod_data_source_block           1_sq_CCDC1
_cod_depositor_comments
;
Adding full bibliography for 7712052--7712054.cif.

2024-11-09
Formula introduced replacing the absurd content in original file
                 miguel
;
_cod_original_formula_sum        'C16.25 H16.25 Cl16.25 Ir16.25 N16.25 O16.25'
_cod_original_formula_weight         4398.52
_cod_database_code               7712053
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.54
_shelx_estimated_absorpt_t_min   0.21
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C17(H17), C19(H19), C24(H24), C25(H25), C26(H26),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35),
  C36(H36), C37(H37), C39(H39), C40(H40), C44(H44), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49), C50(H50), C53(H53), C54(H54), C57(H57), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C65(H65)
3.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C64(H64A,H64B,H64C), C66(H66A,H66B,
 H66C)
;
_shelx_res_checksum              99556
_shelx_fab_checksum              97372
_olex2_submission_special_instructions 'No special instructions were received'