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_1550538
_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         'C30 H23 Ir N5, F6 P'
_chemical_formula_sum            'C30 H23 F6 Ir N5 P'
_chemical_formula_weight         790.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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
_audit_creation_date             2018-01-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-01-01 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.9356(3)
_cell_length_b                   15.8786(4)
_cell_length_c                   33.0214(12)
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    292(1)
_cell_measurement_theta_max      74.1750
_cell_measurement_theta_min      5.0520
_cell_volume                     5733.9(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w   -109.00 -21.00   1.00    6.36    --  -38.50 -37.00-180.00   88
  2  \w     75.00 108.00   1.00    6.36    --   43.56  57.00  30.00   33
  3  \w     21.00  57.00   1.00    6.36    --   43.56  57.00  30.00   36
  4  \w     37.00 125.00   1.00   20.41    --  107.70 -30.00 -60.00   88
  5  \w     45.00 122.00   1.00   20.41    --  107.70-125.00 120.00   77
  6  \w     82.00 139.00   1.00   20.41    --  107.70  15.00-180.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0558149000
_diffrn_orient_matrix_UB_12      0.0266550000
_diffrn_orient_matrix_UB_13      0.0408792000
_diffrn_orient_matrix_UB_21      -0.0006728000
_diffrn_orient_matrix_UB_22      0.0926526000
_diffrn_orient_matrix_UB_23      -0.0138437000
_diffrn_orient_matrix_UB_31      -0.1292875000
_diffrn_orient_matrix_UB_32      0.0109830000
_diffrn_orient_matrix_UB_33      0.0177443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12602
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.727
_diffrn_reflns_theta_min         4.851
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    10.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+10.3421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1324
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3868
_reflns_number_total             5617
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04520h2.cif
_cod_data_source_block           17112906
_cod_database_code               1550538
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         CHONPFIr
_chemical_oxdiff_usercomment     pyimPF6
_shelx_estimated_absorpt_t_max   0.687
_shelx_estimated_absorpt_t_min   0.581
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C29-C30 \\sim C30-N4
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C1(H1), C12(H12), C21(H21), C10(H10), C14(H14),
 C9(H9), C19(H19), C18(H18), C20(H20), N5(H5), C15(H15), C13(H13), C3(H3),
 C4(H4), C26(H26), C23(H23), C25(H25), C24(H24), C30(H30), C29(H29)
;
_shelx_res_checksum              31786
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.765