Two-photon photodynamic ablation of tumor cells by mitochondria-targeted iridium(iii) complexes in aggregate states
Qiu, Kangqiang; Ouyang, Miao; Liu, Yukang; Huang, Huaiyi; Liu, Chaofeng; Chen, Yu; Ji, Liangnian; Chao, Hui; Journal of Materials Chemistry B 5 (2017) 5488–; doi:10.1039/C7TB00731K

data_7236690
_publ_section_title
;
 Two-photon photodynamic ablation of tumor cells by mitochondria-targeted
 iridium(iii) complexes in aggregate states
;
_journal_issue                   27
_journal_name_full               'Journal of Materials Chemistry B'
_journal_page_first              5488
_journal_paper_doi               10.1039/C7TB00731K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'C48 H29 F10 Ir N5 P'
_chemical_formula_sum            'C48 H29 F10 Ir N5 P'
_chemical_formula_weight         1088.93
_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
;
2016-12-17 deposited with the CCDC.
2017-06-15 downloaded from the CCDC.
;
_cell_angle_alpha                83.2220(10)
_cell_angle_beta                 79.9150(10)
_cell_angle_gamma                79.3610(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6327(4)
_cell_length_b                   9.8230(4)
_cell_length_c                   23.0384(9)
_cell_measurement_reflns_used    9895
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.48
_cell_volume                     2101.08(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22030
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_min         2.657
_exptl_absorpt_coefficient_mu    3.302
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5'(Bruker,2014/5)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.176
_refine_diff_density_max         1.364
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0152P)^2^+2.3546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8514
_reflns_number_total             9514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tb00731k2.cif
_cod_data_source_block           a
_cod_database_code               7236690
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.555
_shelx_estimated_absorpt_t_max   0.594
_shelx_res_checksum              50282
_shelx_fab_checksum              51789