Inhibition of Autophagic Flux by Cyclometalated Iridium(III) Complexes through Anion Transportation
Chen, Mu-He; Zheng, Yue; Cai, Xiong-Jie; zhang, hang; Wang, Fang-Xin; Tan, Caiping; Chen, Wen-Hua; Ji, Liangnian; Mao, Zong-Wan; Chemical Science  (2019) –; doi:10.1039/C8SC04520H

data_1550537
_publ_section_title
;
 Inhibition of Autophagic Flux by Cyclometalated Iridium(III) Complexes
 through Anion Transportation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04520H
_journal_year                    2019
_chemical_formula_moiety         '2(C28 H21.5 Ir N6), F6 P'
_chemical_formula_sum            'C56 H43 F6 Ir2 N12 P'
_chemical_formula_weight         1413.39
_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   geom
_audit_creation_date             2017-11-30
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-12-31 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.731(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   39.183(2)
_cell_length_b                   9.5561(5)
_cell_length_c                   17.8539(11)
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.43
_cell_volume                     6520.8(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            154541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         2.543
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1203 before and 0.0534 after correction. The Ratio of minimum to maximum transmission is 0.7047. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.093
_refine_diff_density_max         2.487
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0272P)^2^+75.0160P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0813
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5779
_reflns_number_total             8141
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04520h2.cif
_cod_data_source_block           b_sq
_cod_original_cell_volume        6520.8(7)
_cod_database_code               1550537
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.474
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H4(0.75) H6(0.75) F3(0.75) F2(0.75) F4(0.75) F1(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C20(H20), C7(H7), C1(H1), C28(H28), C21(H21), N4(H4), C23(H23),
 C19(H19), C27(H27), C14(H14), N6(H6), C24(H24), C8(H8), C9(H9), C4(H4A),
 C18(H18), C12(H12), C15(H15), C13(H13), C2(H2), C3(H3)
;
_shelx_res_checksum              41541
_shelx_fab_checksum              40170
_olex2_submission_special_instructions 'No special instructions were received'