Targeting cancer cell metabolism with mitochondria-immobilized phosphorescent cyclometalated iridium(iii) complexes
Cao, Jian-Jun; Tan, Cai-Ping; Chen, Mu-He; Wu, Na; Yao, De-Yang; Liu, Xing-Guo; Ji, Liang-Nian; Mao, Zong-Wan; Chem. Sci. 8 (2017) 631–; doi:10.1039/C6SC02901A

data_1543949
_publ_section_title
;
 Targeting cancer cell metabolism with mitochondria-immobilized
 phosphorescent cyclometalated iridium(iii) complexes
;
_journal_issue                   1
_journal_name_full               'Chem. Sci.'
_journal_page_first              631
_journal_paper_doi               10.1039/C6SC02901A
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         '2(C34 H27.50 Ir N4 O2), F6 P'
_chemical_formula_sum            'C34 H27.5 F3 Ir N4 O2 P0.5'
_chemical_formula_weight         788.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-06 deposited with the CCDC.
2016-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.894(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.1832(11)
_cell_length_b                   9.6185(2)
_cell_length_c                   19.2745(5)
_cell_measurement_reflns_used    10321
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      73.3520
_cell_measurement_theta_min      3.9640
_cell_volume                     6830.7(3)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'CrysAlisPro, Agilent Technologies'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22259
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.857
_diffrn_reflns_theta_min         4.647
_exptl_absorpt_coefficient_mu    8.223
_exptl_absorpt_correction_T_max  0.316
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             3096
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.923
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6811
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0478P)^2^+31.5391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1039
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5635
_reflns_number_total             6811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6sc02901a2.cif
_cod_data_source_block           A
_cod_depositor_comments
'Adding full bibliography for 1543947--1543949.cif.'
_cod_original_formula_sum        'C34 H27.50 F3 Ir N4 O2 P0.50'
_cod_database_code               1543949
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.277
_shelx_estimated_absorpt_t_max   0.392
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              80724
_shelx_fab_checksum              29842