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_7709750
_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         'C18 H26 N8 Pt S4'
_chemical_formula_sum            'C18 H26 N8 Pt S4'
_chemical_formula_weight         677.80
_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                 91.1320(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.62910(10)
_cell_length_b                   8.75510(10)
_cell_length_c                   14.4580(2)
_cell_measurement_reflns_used    5890
_cell_measurement_temperature    294.45(10)
_cell_measurement_theta_max      75.2870
_cell_measurement_theta_min      5.4370
_cell_volume                     1218.63(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      294.45(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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    103.00 140.00   0.50    0.54    --  109.26  63.00   6.00   74
  2  \w    144.00 172.00   0.50    0.54    --  109.26  63.00   6.00   56
  3  \w     87.00 177.00   0.50    0.54    --  109.26  30.00-120.00  180
  4  \w     96.00 159.00   0.50    0.54    --  109.26  30.00 -60.00  126
  5  \w     72.00 105.00   0.50    0.54    --  109.26 -94.00 -30.00   66
  6  \w     36.00  71.00   0.50    0.54    --  109.26 -63.00-129.00   70
  7  \w     37.00  69.00   0.50    0.54    --  109.26 -77.00-180.00   64
  8  \w     49.00 108.00   0.50    0.54    --  109.26-125.00 -90.00  118
  9  \w     40.00  66.00   0.50    0.54    --  109.26 -61.00   0.00   52
 10  \w     36.00  98.00   0.50    0.54    --  109.26-125.00  90.00  124
 11  \w     39.00 106.00   0.50    0.54    --  109.26 -77.00 120.00  134
 12  \w     39.00  71.00   0.50    0.54    --  109.26 -61.00  60.00   64
 13  \w    106.00 132.00   0.50    0.54    --  109.26 125.00-120.00   52
 14  \w    150.00 175.00   0.50    0.54    --  109.26 125.00-120.00   50
 15  \w    -30.00  22.00   0.50    0.20    --   43.18 -63.00-129.00  104
 16  \w    -25.00  26.00   0.50    0.20    --  -43.18  63.00   6.00  102
 17  \w    -22.00  36.00   0.50    0.20    --  -43.18  19.00 150.00  116
 18  \w    -45.00  10.00   0.50    0.20    --  -43.18  77.00 150.00  110
 19  \w    -70.00 -45.00   0.50    0.54    --  -90.25  63.00   6.00   50
 20  \w    -50.00 -24.00   0.50    0.54    --  -90.25  45.00 120.00   52
 21  \w   -163.00 -69.00   0.50    0.54    --  -90.25 -63.00-129.00  188
 22  \w   -113.00 -26.00   0.50    0.20    --  -43.18 -63.00-129.00  174
 23  \w    -51.00 -26.00   0.50    0.54    --  -90.25  45.00-180.00   50
;
_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      -0.0239531000
_diffrn_orient_matrix_UB_12      -0.1622825000
_diffrn_orient_matrix_UB_13      0.0376980000
_diffrn_orient_matrix_UB_21      -0.1220975000
_diffrn_orient_matrix_UB_22      -0.0214671000
_diffrn_orient_matrix_UB_23      -0.0692637000
_diffrn_orient_matrix_UB_31      0.1005637000
_diffrn_orient_matrix_UB_32      -0.0646217000
_diffrn_orient_matrix_UB_33      -0.0717052000
_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  0.0539
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6679
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        66.577
_diffrn_reflns_theta_max         66.577
_diffrn_reflns_theta_min         5.909
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    14.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.09844
_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    1.847
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_preparation       'heated 343 k'
_exptl_crystal_recrystallization_method 'heated 343 k'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.604
_refine_diff_density_min         -2.189
_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0785P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1944
_reflns_number_total             2099
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03964d2.cif
_cod_data_source_block           20220104-yf-jm-l90
_cod_database_code               7709750
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C40 H52 N12 Pt2 S8 '
_shelx_estimated_absorpt_t_max   0.210
_shelx_estimated_absorpt_t_min   0.093
_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:
 N006(H006), C009(H009), C00D(H00D), C00F(H00H)
2.b Idealised Me refined as rotating group:
 C00C(H00A,H00B,H00C), C00E(H00E,H00F,H00G), C00G(H00I,H00J,H00K)
;
_shelx_res_checksum              59170
_shelx_hkl_checksum              72574
_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 3.665
_oxdiff_exptl_absorpt_empirical_full_min 0.520