Novel Pt(II) complexes with modified aroyl-hydrazone Schiff-base ligands: synthesis, cytotoxicity and action mechanism
Deng, Jungang; Yu, Ping; zhang, zhenlei; zhang, juzheng; Zhewen, Sun; Cai, Meiling; Yuan, Haoliang; Liang, Hong; Yang, Feng; Metallomics  (2019) –; doi:10.1039/C9MT00193J

data_1552327
_publ_section_title
;
 Novel Pt(II) complexes with modified aroyl-hydrazone Schiff-base ligands:
 synthesis, cytotoxicity and action mechanism
;
_journal_name_full               Metallomics
_journal_paper_doi               10.1039/C9MT00193J
_journal_year                    2019
_chemical_formula_moiety         'C17 H19 Cl N2 O3 Pt S'
_chemical_formula_sum            'C17 H19 Cl N2 O3 Pt S'
_chemical_formula_weight         561.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-10-20 deposited with the CCDC.    2019-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.584(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.5523(4)
_cell_length_b                   18.2853(6)
_cell_length_c                   10.8746(4)
_cell_measurement_reflns_used    2947
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.0850
_cell_measurement_theta_min      3.9180
_cell_volume                     1890.42(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_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
;
  1 omega   35.00   95.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763  178.0000   60.0000 60

  2 omega   -6.00   92.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763   38.0000  -90.0000 98

  3 omega  -50.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763  -57.0000  120.0000 90

  4 omega   -2.00   25.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1763   57.0000   90.0000 27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0205169000
_diffrn_orient_matrix_UB_12      0.0342652000
_diffrn_orient_matrix_UB_13      -0.0264617000
_diffrn_orient_matrix_UB_21      -0.0716631000
_diffrn_orient_matrix_UB_22      -0.0092303000
_diffrn_orient_matrix_UB_23      0.0031984000
_diffrn_orient_matrix_UB_31      0.0027241000
_diffrn_orient_matrix_UB_32      0.0156300000
_diffrn_orient_matrix_UB_33      0.0599151000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9682
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.51
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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    1.974
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.906
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0961
_reflns_number_gt                3031
_reflns_number_total             3862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9mt00193j2.cif
_cod_data_source_block           20161206_yf_djg_0629_2
_cod_database_code               1552327
_reflns_odcompleteness_completeness 99.70
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C19(H19), C20(H20), C22(H22), C29(H29), N1(H1), C1AA(H1AA), C2AA(H2AA),
 C3(H3), C4(H4), C3AA(H3AA)
2.b Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c)
;
_olex2_submission_special_instructions 'No special instructions were received'