Highly potent half-sandwich iridium and ruthenium complexes as lysosome-targeted imaging and anticancer agents.
Li, JuanJuan; Tian, Zhenzhen; Xu, Zhishan; Zhang, Shumiao; Feng, Yaqian; Zhang, Lingdong; Liu, Zhe; Dalton transactions (Cambridge, England : 2003) 47 (2018) 15772–15782; doi:10.1039/c8dt02963f

data_7047740
_publ_section_title
;
 Highly potent half-sandwich iridium and ruthenium complexes as
 lysosome-targeted imaging and anticancer agents.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15772
_journal_page_last               15782
_journal_paper_doi               10.1039/c8dt02963f
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C41 H43 Cl F6 Ir O P3'
_chemical_formula_weight         986.31
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-05-04 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.6096(11)
_cell_length_b                   17.4627(10)
_cell_length_c                   23.4976(13)
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      2.33
_cell_volume                     8046.4(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49519
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    3.564
_exptl_absorpt_correction_T_max  0.5663
_exptl_absorpt_correction_T_min  0.3445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.912
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7901
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+45.2843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1150
_reflns_number_gt                6438
_reflns_number_total             7901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt02963f2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7047740--7047741.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7047740