Design of a novel Pt(ii) complex to reverse cisplatin-induced resistance in lung cancer via a multi-mechanism
Jiang, Ming; Yang, Tongfu; Chu, Yong; Zhang, Zhenlei; Sun, Hongbin; Liang, Hong; Yang, Feng; Dalton Transactions  (2022) –; doi:10.1039/D1DT03964D

data_7709751
_publ_section_title
;
 Design of a novel Pt(ii) complex to reverse cisplatin-induced resistance
 in lung cancer via a multi-mechanism
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03964D
_journal_year                    2022
_chemical_formula_moiety         'C22 H18 N8 Pt S4'
_chemical_formula_sum            'C22 H18 N8 Pt S4'
_chemical_formula_weight         717.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-05
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-01-06 deposited with the CCDC.	2022-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.35800(10)
_cell_length_b                   9.46980(10)
_cell_length_c                   16.0146(2)
_cell_measurement_reflns_used    5798
_cell_measurement_temperature    294.47(10)
_cell_measurement_theta_max      75.4600
_cell_measurement_theta_min      5.4280
_cell_volume                     1251.60(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.47(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_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     51.00 100.00   0.50    0.19    --   43.18  77.00-170.00   98
  2  \w     83.00 112.00   0.50    0.48    --  109.26  77.00-170.00   58
  3  \w    102.00 160.00   0.50    0.48    --  109.26  45.00 -90.00  116
  4  \w    103.00 169.00   0.50    0.48    --  109.26  30.00  30.00  132
  5  \w    -16.00  10.00   0.50    0.19    --   43.18 -77.00  63.00   52
  6  \w     38.00  68.00   0.50    0.48    --  109.26 -77.00  63.00   60
  7  \w     72.00  98.00   0.50    0.48    --  109.26 -77.00  63.00   52
  8  \w     35.00  61.00   0.50    0.48    --  109.26 -61.00  30.00   52
  9  \w     35.00  70.00   0.50    0.48    --  109.26 -77.00 -30.00   70
 10  \w     73.00 105.00   0.50    0.48    --  109.26 -77.00 -30.00   64
 11  \w     40.00  71.00   0.50    0.48    --  109.26 -61.00 -90.00   62
 12  \w     35.00  68.00   0.50    0.48    --  109.26 -61.00-150.00   66
 13  \w    -27.00  37.00   0.50    0.19    --  -43.18  19.00-180.00  128
 14  \w     53.00 105.00   0.50    0.48    --  109.26 -94.00-180.00  104
 15  \w    -33.00  -8.00   0.50    0.19    --  -43.18  77.00-170.00   50
 16  \w    -72.00 -43.00   0.50    0.19    --  -43.18  77.00-170.00   58
 17  \w    -85.00 -60.00   0.50    0.48    --  -90.25  77.00-170.00   50
 18  \w    -49.00 -24.00   0.50    0.48    --  -90.25  45.00 -60.00   50
 19  \w    -48.00 -18.00   0.50    0.48    --  -90.25  45.00 -30.00   60
 20  \w    -42.00 -15.00   0.50    0.48    --  -90.25  45.00  30.00   54
 21  \w    -42.00 -16.00   0.50    0.48    --  -90.25  45.00  60.00   52
 22  \w    -67.00 -17.00   0.50    0.48    --  -90.25  61.00 120.00  100
 23  \w    -40.00 -15.00   0.50    0.48    --  -90.25  45.00 150.00   50
 24  \w    -48.00 -14.00   0.50    0.48    --  -90.25  45.00 120.00   68
 25  \w   -110.00 -73.00   0.50    0.19    --  -43.18 -77.00  63.00   74
 26  \w   -128.00-102.00   0.50    0.48    --  -90.25 -94.00 120.00   52
 27  \w   -149.00-108.00   0.50    0.48    --  -90.25 -77.00  63.00   82
 28  \w   -159.00 -95.00   0.50    0.48    --  -90.25 -94.00-150.00  128
 29  \w    -82.00 -25.00   0.50    0.19    --  -43.18 125.00-120.00  114
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1741359000
_diffrn_orient_matrix_UB_12      0.0049201000
_diffrn_orient_matrix_UB_13      0.0487692000
_diffrn_orient_matrix_UB_21      0.0479784000
_diffrn_orient_matrix_UB_22      0.1040437000
_diffrn_orient_matrix_UB_23      -0.0656445000
_diffrn_orient_matrix_UB_31      -0.0468768000
_diffrn_orient_matrix_UB_32      0.1250108000
_diffrn_orient_matrix_UB_33      0.0529460000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7942
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.717
_diffrn_reflns_theta_min         5.445
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.847
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic brownish brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_description       plate
_exptl_crystal_F_000             696
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method 'heated 343 k'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.810
_refine_diff_density_min         -1.145
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2449
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0322P)^2^+0.7136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2222
_reflns_number_total             2449
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03964d2.cif
_cod_data_source_block           20220104-yf-jm-l71
_cod_database_code               7709751
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C44 H40 N16 Pt2 S8 '
_shelx_estimated_absorpt_t_max   0.143
_shelx_estimated_absorpt_t_min   0.113
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N007(H007), C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F),
 C00G(H00G), C00H(H00H), C00I(H00I)
;
_shelx_res_checksum              305
_shelx_hkl_checksum              32189
_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 2.156
_oxdiff_exptl_absorpt_empirical_full_min 0.553