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_7236691
_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 H33 F6 Ir N5 P'
_chemical_formula_sum            'C48 H33 F6 Ir N5 P'
_chemical_formula_weight         1016.96
_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                90.034(2)
_cell_angle_beta                 100.758(2)
_cell_angle_gamma                101.520(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6803(5)
_cell_length_b                   10.0240(5)
_cell_length_c                   22.9480(13)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.52
_cell_volume                     2141.9(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.998
_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       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44598
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    3.220
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2014/5'(Bruker,2014/5)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.052
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9812
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0238
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+2.3035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0493
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8988
_reflns_number_total             9812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7tb00731k2.cif
_cod_data_source_block           a
_cod_database_code               7236691
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.583
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              85196
_shelx_fab_checksum              86113