High cytotoxic and apoptotic effects of platinum(ii) complexes bearing the 4-acridinol ligand
Shao, Tai-Ming; Wei, Zu-Zhuang; Luo, Xiao-Ling; Qin, Qi-Pin; Tan, Ming-Xiong; Zeng, Jia-Jing; Liang, Chun-Jie; Liang, Hong; New Journal of Chemistry 44 (2020) 19885–19890; doi:10.1039/D0NJ04753H

data_7060083
_publ_section_title
;
 High cytotoxic and apoptotic effects of platinum(ii) complexes bearing
 the 4-acridinol ligand
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19885
_journal_page_last               19890
_journal_paper_doi               10.1039/D0NJ04753H
_journal_volume                  44
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C15 H14 Cl N O2 Pt S'
_chemical_formula_sum            'C15 H14 Cl N O2 Pt S'
_chemical_formula_weight         502.87
_space_group_crystal_system      orthorhombic
_space_group_IT_number           45
_space_group_name_Hall           'I 2 -2c'
_space_group_name_H-M_alt        'I b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-08-13
_audit_creation_method
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   21.4385(4)
_cell_length_b                   16.0457(3)
_cell_length_c                   17.8853(3)
_cell_measurement_reflns_used    15083
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.2390
_cell_measurement_theta_min      3.4130
_cell_volume                     6152.47(19)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.9563
_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     28.00 117.00   0.50    0.30    --   46.12  65.00 -55.00  178
  2  \w    -95.00 -66.00   0.50    1.20    -- -100.00 103.00  33.00   58
  3  \w   -112.00 -49.00   0.50    1.20    -- -100.00  61.00 157.00  126
  4  \w    131.00 157.00   0.50    1.20    --  105.44  65.00 -55.00   52
  5  \w   -116.00 -78.00   0.50    0.30    --  -46.12-125.00 -90.00   76
  6  \w   -116.00 -90.00   0.50    0.30    --  -46.12-125.00-180.00   52
  7  \w     38.00  85.00   0.50    0.30    --   46.12-125.00   0.00   94
  8  \w   -118.00 -24.00   0.50    1.20    -- -100.00  15.00 -60.00  188
  9  \w     45.00  95.00   0.50    1.20    --  105.44 -94.00-180.00  100
 10  \w     35.00  93.00   0.50    1.20    --  105.44 -94.00 -60.00  116
 11  \w    142.00 177.00   0.50    1.20    --  107.00  61.00 157.00   70
 12  \w    -98.00 -72.00   0.50    0.30    --  -46.37-125.00-180.00   52
 13  \w   -111.00 -85.00   0.50    0.30    --  -46.37-125.00-120.00   52
 14  \w   -108.00 -71.00   0.50    0.30    --  -46.37-125.00  90.00   74
 15  \w     97.00 123.00   0.50    1.20    --  107.00 -30.00 150.00   52
 16  \w    105.00 144.00   0.50    1.20    --  107.00  45.00  60.00   78
 17  \w    147.00 175.00   0.50    1.20    --  107.00  45.00  60.00   56
 18  \w     83.00 122.00   0.50    1.20    --  107.00 -45.00-120.00   78
 19  \w     52.00  79.00   0.50    1.20    --  107.00 -45.00-120.00   54
 20  \w     34.00  81.00   0.50    1.20    --  107.00 -94.00  90.00   94
 21  \w     39.00  82.00   0.50    1.20    --  107.00 -30.00 150.00   86
 22  \w     90.00 120.00   0.50    1.20    --  107.00  61.00-180.00   60
 23  \w    135.00 178.00   0.50    1.20    --  107.00  61.00-180.00   86
 24  \w    124.00 160.00   0.50    1.20    --  107.00  45.00  90.00   72
 25  \w     23.00 118.00   0.50    0.30    --   46.37  77.00  30.00  190
 26  \w     30.00 118.00   0.50    0.30    --   46.37  57.00 -90.00  176
 27  \w     15.00  95.00   0.50    0.30    --   46.37-125.00-180.00  160
 28  \w     30.00 118.00   0.50    0.30    --   46.37  57.00 120.00  176
 29  \w     30.00 108.00   0.50    0.30    --   46.37  57.00-150.00  156
 30  \w     23.00 118.00   0.50    0.30    --   46.37  77.00 150.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0015720000
_diffrn_orient_matrix_UB_12      -0.0356088000
_diffrn_orient_matrix_UB_13      -0.0654203000
_diffrn_orient_matrix_UB_21      0.0689944000
_diffrn_orient_matrix_UB_22      -0.0541434000
_diffrn_orient_matrix_UB_23      0.0213469000
_diffrn_orient_matrix_UB_31      -0.0667980000
_diffrn_orient_matrix_UB_32      -0.0567526000
_diffrn_orient_matrix_UB_33      0.0205907000
_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  0.0811
_diffrn_reflns_av_unetI/netI     0.0390
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26871
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_diffrn_reflns_theta_min         3.44
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.172
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3807
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.904
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.232
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0880P)^2^+79.0257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1375
_reflns_number_gt                5110
_reflns_number_total             5386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj04753h2.cif
_cod_data_source_block           weizzh_190701_2
_cod_database_code               7060083
_diffrn_oxdiff_digest_frames
;
0177f3dfa985093ad9bffb9d81b32ead7901040cb69
;
_diffrn_oxdiff_digest_hkl
;
01d92a000d65da2ef02f1eabb6a73415f2c0aa
;
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 27.518
_oxdiff_exptl_absorpt_empirical_full_min 0.387