Highly cytotoxic, cyclometalated iridium(iii)-5-fluoro-8-quinolinol complexes as cancer cell mitochondriotropic agents
Qin, Li-Qin; Zou, Bi-Qun; Qin, Qi-Pin; Wang, Zhen-Feng; Yang, Lin; Tan, Ming-Xiong; Liang, Chun-Jie; Liang, Hong; New Journal of Chemistry 44 (2020) 7832–7837; doi:10.1039/D0NJ00465K

data_1557797
_publ_section_title
;
 Highly cytotoxic, cyclometalated iridium(iii)-5-fluoro-8-quinolinol
 complexes as cancer cell mitochondriotropic agents
;
_journal_issue                   19
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7832
_journal_page_last               7837
_journal_paper_doi               10.1039/D0NJ00465K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C35 H21 F Ir N3 O'
_chemical_formula_sum            'C35 H21 F Ir N3 O'
_chemical_formula_weight         710.77
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_audit_creation_date             2019-09-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-27 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.136(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5039(6)
_cell_length_b                   16.6692(5)
_cell_length_c                   14.8357(4)
_cell_measurement_reflns_used    3169
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.7120
_cell_measurement_theta_min      3.6520
_cell_volume                     5217.8(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.877
_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     20.00  60.50   0.90   25.00    --   18.63 -99.00 150.00   45
  2  \w    -89.00  10.00   0.90   25.00    --  -18.94 -77.00-120.00  110
  3  \w    -27.00   0.00   0.90   25.00    --  -18.94 -57.00   0.00   30
  4  \w    -45.00  46.80   0.90   25.00    --  -18.94  77.00   0.00  102
  5  \w    -85.00   9.50   0.90   25.00    --  -18.94 -19.00  60.00  105
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0129973000
_diffrn_orient_matrix_UB_12      -0.0362622000
_diffrn_orient_matrix_UB_13      0.0132539000
_diffrn_orient_matrix_UB_21      0.0307169000
_diffrn_orient_matrix_UB_22      -0.0128805000
_diffrn_orient_matrix_UB_23      0.0215485000
_diffrn_orient_matrix_UB_31      -0.0041660000
_diffrn_orient_matrix_UB_32      0.0181744000
_diffrn_orient_matrix_UB_33      0.0416450000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18790
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.290
_diffrn_reflns_theta_min         3.362
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.161
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       block
_exptl_crystal_F_000             2768
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0104P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0516
_refine_ls_wR_factor_ref         0.0624
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3953
_reflns_number_total             6270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00465k2.cif
_cod_data_source_block           64
_cod_depositor_comments
;Adding full bibliography for 1557795--1557798.cif.

 Adding full bibliography for 1557795--1557798.cif.
;
_cod_database_code               1557797
_shelxl_version_number           2014-3
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C0AA(H0AA), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24),
  C26(H26), C27(H27), C29(H29), C30(H30), C31(H31)
;
_shelx_res_checksum              5122
_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 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.859