Designing a multitarget In(III) compound to overcome the resistance of lung cancer cells to cisplatin.
Jiang, Ming; Zhang, Juzheng; Xu, Shihang; Li, Yanping; Li, Wenjuan; Liang, Hong; Yang, Feng; Dalton transactions (Cambridge, England : 2003) 52 (2023) 269–280; doi:10.1039/d2dt03374g

data_7711879
_publ_section_title
;
 Designing a multitarget In(III) compound to overcome the resistance of
 lung cancer cells to cisplatin.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              269
_journal_page_last               280
_journal_paper_doi               10.1039/d2dt03374g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C10 H13 Cl2 In N4 S'
_chemical_formula_sum            'C10 H13 Cl2 In N4 S'
_chemical_formula_weight         407.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-13 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                66.806(2)
_cell_angle_beta                 84.288(2)
_cell_angle_gamma                75.692(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8088(2)
_cell_length_b                   8.9236(2)
_cell_length_c                   10.4075(2)
_cell_measurement_reflns_used    8332
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.7010
_cell_measurement_theta_min      3.8490
_cell_volume                     728.65(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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6296
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -62.00  41.50   0.75    1.00    --   12.20 -57.00-180.00  138
  2  \w    -21.00  90.00   0.75    1.00    --   12.20  77.00  90.00  148
  3  \w    -17.00  85.00   0.75    1.00    --   12.20  57.00 -30.00  136
  4  \w    -20.00  53.50   0.75    1.00    --   12.20 -99.00   0.00   98
  5  \w    -17.00  85.00   0.75    1.00    --   12.20  57.00-150.00  136
  6  \w     34.00 100.00   0.75    1.00    --   12.20-178.00-180.00   88
  7  \w   -102.00 -76.50   0.75    1.00    --  -13.45 178.00-180.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0458439000
_diffrn_orient_matrix_UB_12      -0.0455931000
_diffrn_orient_matrix_UB_13      0.0614718000
_diffrn_orient_matrix_UB_21      -0.0326064000
_diffrn_orient_matrix_UB_22      0.0642374000
_diffrn_orient_matrix_UB_23      0.0253238000
_diffrn_orient_matrix_UB_31      -0.0611615000
_diffrn_orient_matrix_UB_32      -0.0409907000
_diffrn_orient_matrix_UB_33      0.0328248000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9735
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.195
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59771
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             400
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.063
_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     166
_refine_ls_number_reflns         2559
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0199
_refine_ls_R_factor_gt           0.0185
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+0.0764P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2431
_reflns_number_total             2559
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03374g2.cif
_cod_data_source_block           c5
_cod_depositor_comments
'Adding full bibliography for 7711878--7711882.cif.'
_cod_database_code               7711879
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.785
_shelx_estimated_absorpt_t_min   0.641
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00E(H00E), C00F(H00F), C00H(H00J)
2.b Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00D), C00G(H00G,H00H,H00I), C00I(H00K,H00L,H00M)
;
_shelx_res_checksum              12127
_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 1.520
_oxdiff_exptl_absorpt_empirical_full_min 0.708