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_7060084
_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         'C11 H12 Cl N O2 Pt S'
_chemical_formula_sum            'C11 H12 Cl N O2 Pt S'
_chemical_formula_weight         452.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_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            4
_cell_length_a                   7.28560(10)
_cell_length_b                   17.1489(2)
_cell_length_c                   9.90310(10)
_cell_measurement_reflns_used    9657
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.2350
_cell_measurement_theta_min      2.5600
_cell_volume                     1237.29(3)
_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 0.9629
_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   -172.00-126.00   0.50    0.08    -- -100.00-107.00-167.00   92
  2  \w    131.00 170.00   0.50    0.08    --  105.44  66.00  50.00   78
  3  \w     87.00 123.00   0.50    0.08    --  105.44  66.00  50.00   72
  4  \w     33.00 109.00   0.50    0.08    --  105.44 -58.00  65.00  152
  5  \w   -111.00 -81.00   0.50    0.05    --  -46.37-125.00  90.00   60
  6  \w     18.00  90.00   0.50    0.05    --   46.37-125.00 -90.00  144
  7  \w     37.00 115.00   0.50    0.05    --   46.37  58.00-153.00  156
  8  \w   -168.00-105.00   0.50    0.08    -- -100.00 -45.00 -60.00  126
  9  \w   -118.00 -92.00   0.50    0.08    -- -100.00-107.00-167.00   52
 10  \w     49.00  75.00   0.50    0.08    --  105.44 -94.00-120.00   52
 11  \w    -28.00  -3.00   0.50    0.50    --  -46.37  58.00-153.00   50
 12  \w   -132.00 -92.00   0.50    0.80    -- -100.00 -61.00 150.00   80
 13  \w     71.00 117.00   0.50    0.80    --  107.00-125.00  30.00   92
 14  \w     35.00  83.00   0.50    0.80    --  107.00 -15.00  60.00   96
 15  \w     90.00 124.00   0.50    0.80    --  107.00 -15.00  60.00   68
 16  \w     93.00 134.00   0.50    0.80    --  107.00  30.00  30.00   82
 17  \w    153.00 178.00   0.50    0.80    --  107.00  30.00  30.00   50
 18  \w     36.00  61.00   0.50    0.80    --  107.00-125.00  30.00   50
 19  \w     37.00  62.00   0.50    0.80    --  107.00-125.00 120.00   50
 20  \w     48.00  99.00   0.50    0.80    --  107.00 -94.00  30.00  102
 21  \w     23.00 118.00   0.50    0.50    --   46.37  77.00 -30.00  190
 22  \w    -25.00  63.00   0.50    0.50    --   46.37 -58.00  65.00  176
 23  \w     23.00 118.00   0.50    0.50    --   46.37  77.00 -90.00  190
 24  \w     23.00 118.00   0.50    0.50    --   46.37  77.00  90.00  190
 25  \w   -175.00-136.00   0.50    0.80    -- -100.00 -30.00 150.00   78
 26  \w   -173.00 -76.00   0.50    0.80    -- -100.00 -77.00-120.00  194
 27  \w     34.00 109.00   0.50    0.80    --  107.00 -94.00-150.00  150
 28  \w     50.00  75.00   0.50    0.50    --   46.37  58.00-153.00   50
;
_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      -0.1041745000
_diffrn_orient_matrix_UB_12      -0.0732576000
_diffrn_orient_matrix_UB_13      -0.0657236000
_diffrn_orient_matrix_UB_21      0.1008218000
_diffrn_orient_matrix_UB_22      -0.1321724000
_diffrn_orient_matrix_UB_23      0.0202962000
_diffrn_orient_matrix_UB_31      -0.1539576000
_diffrn_orient_matrix_UB_32      -0.0369030000
_diffrn_orient_matrix_UB_33      0.0577753000
_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  0.0669
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10433
_diffrn_reflns_theta_full        68.17
_diffrn_reflns_theta_max         68.17
_diffrn_reflns_theta_min         5.16
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    24.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21136
_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_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.093
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.148
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2214
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0382P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                2173
_reflns_number_total             2214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj04753h2.cif
_cod_data_source_block           weizzh_190708
_cod_database_code               7060084
_diffrn_oxdiff_digest_frames
;
01ed5262aea5bb349b74b40d3adce5828f0098420fe
;
_diffrn_oxdiff_digest_hkl
;
0138c48366664a301cab5bc06847be5674f109
;
_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 7.724
_oxdiff_exptl_absorpt_empirical_full_min 0.170