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_1552330
_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         'C16 H15 Br Cl N2 O3 Pt S'
_chemical_formula_sum            'C16 H15 Br Cl N2 O3 Pt S'
_chemical_formula_weight         625.81
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-08-31
_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                 91.032(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6653(5)
_cell_length_b                   19.550(2)
_cell_length_c                   16.9661(17)
_cell_measurement_reflns_used    3465
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.2240
_cell_measurement_theta_min      3.7460
_cell_volume                     1878.8(3)
_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    'olex2.solve (Bourhis et al., 2015)'
_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  -87.00    3.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5513  -57.0000  -90.0000 120

  2 omega  -11.00   88.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8638   77.0000  120.0000 132

  3 omega  -51.00   48.00   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8638  -77.0000   30.0000 132

  4 omega  -50.00   -8.75   0.7500    5.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8638  -57.0000 -180.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SHFSU01_ALERT_2_A  The absolute value of parameter shift to su ratio > 0.20'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0245323000
_diffrn_orient_matrix_UB_12      0.0255798000
_diffrn_orient_matrix_UB_13      0.0287183000
_diffrn_orient_matrix_UB_21      -0.0271147000
_diffrn_orient_matrix_UB_22      0.0257198000
_diffrn_orient_matrix_UB_23      -0.0281893000
_diffrn_orient_matrix_UB_31      -0.1195935000
_diffrn_orient_matrix_UB_32      -0.0005892000
_diffrn_orient_matrix_UB_33      0.0115574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0842
_diffrn_reflns_av_unetI/netI     0.0846
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10280
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.35
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.866
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.26195
_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            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.126
_refine_diff_density_min         -1.418
_refine_diff_density_rms         0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3304
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0636P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                2544
_reflns_number_total             3304
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9mt00193j2.cif
_cod_data_source_block           20161027_yf_djg_0626_4
_cod_original_cell_volume        1878.9(3)
_cod_database_code               1552330
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C27(H27), C32(H32), C4AA(H4AA), C1AA(H1AA), C3AA(H3AA), C4(H4), C7(H7)
2.b Idealised Me refined as rotating group:
 C28(H28a,H28b,H28c), C5(H5a,H5b,H5c)
2.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'