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_7711881
_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         'C14 H13 Cl2 In N4 S'
_chemical_formula_sum            'C14 H13 Cl2 In N4 S'
_chemical_formula_weight         455.06
_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                103.089(4)
_cell_angle_beta                 97.971(4)
_cell_angle_gamma                94.566(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4956(3)
_cell_length_b                   8.4579(4)
_cell_length_c                   13.7053(8)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.6470
_cell_measurement_theta_min      3.7610
_cell_volume                     832.56(7)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -51.00  38.00   1.00    5.00    --   17.61 -57.00  30.00   89
  2  \w    -19.00  31.00   1.00    5.00    --   17.61  90.00  65.00   50
  3  \w     -4.00  86.00   1.00    5.00    --   17.61  57.00 -30.00   90
  4  \w    -40.00  49.00   1.00    5.00    --  -19.88  57.00 -90.00   89
  5  \w    -89.00   2.00   1.00    5.00    --  -19.88 -57.00  60.00   91
  6  \w    -89.00   2.00   1.00    5.00    --  -19.88 -57.00 150.00   91
  7  \w    -20.00  60.00   1.00    5.00    --   17.61 -99.00 -30.00   80
  8  \w    -51.00  38.00   1.00    5.00    --   17.61 -57.00-180.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0269859000
_diffrn_orient_matrix_UB_12      0.0087697000
_diffrn_orient_matrix_UB_13      0.0483652000
_diffrn_orient_matrix_UB_21      0.0106406000
_diffrn_orient_matrix_UB_22      0.0861764000
_diffrn_orient_matrix_UB_23      0.0073113000
_diffrn_orient_matrix_UB_31      -0.0917131000
_diffrn_orient_matrix_UB_32      -0.0030442000
_diffrn_orient_matrix_UB_33      -0.0224964000
_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  0.0394
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.377
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74388
_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            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_preparation       'heated 343k'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0288P)^2^+0.1341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             2918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt03374g2.cif
_cod_data_source_block           c3
_cod_depositor_comments
'Adding full bibliography for 7711878--7711882.cif.'
_cod_database_code               7711881
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.821
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M)
2.b Idealised Me refined as rotating group:
 C00F(H00A,H00B,H00C)
;
_shelx_res_checksum              32487
_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 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.794