Amidoxime platinum(ii) complexes: pH-dependent highly selective generation and cytotoxic activity
Bolotin, Dmitrii S.; Demakova, Marina Ya.; Legin, Anton A.; Suslonov, Vitaliy V.; Nazarov, Alexey A.; Jakupec, Michael A.; Keppler, Bernhard K.; Kukushkin, Vadim Yu.; New Journal of Chemistry 41 (2017) 6840–; doi:10.1039/C7NJ00982H

data_7059103
_publ_section_title
;
 Amidoxime platinum(ii) complexes: pH-dependent highly selective
 generation and cytotoxic activity
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6840
_journal_paper_doi               10.1039/C7NJ00982H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C9 H13 Cl2 N3 O4 Pt S'
_chemical_formula_sum            'C9 H13 Cl2 N3 O4 Pt S'
_chemical_formula_weight         525.27
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-03-17
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-20 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                91.147(3)
_cell_angle_beta                 94.584(3)
_cell_angle_gamma                111.834(4)
_cell_formula_units_Z            2
_cell_length_a                   7.0238(3)
_cell_length_b                   9.0811(4)
_cell_length_c                   12.9083(3)
_cell_measurement_reflns_used    22987
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1833
_cell_measurement_theta_min      2.8151
_cell_volume                     760.73(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -32.00   37.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000   30.0000 69

  2 omega  -25.00   24.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000  -90.0000 49

  3 omega  -23.00   19.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   90.0000 42

  4 omega  -13.00   13.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -99.0000   30.0000 26

  5 omega   -3.00   86.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152   57.0000 -120.0000 89

  6 omega  -54.00   73.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152    0.0000   30.0000 127

  7 omega  -87.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -57.0000   90.0000 91

  8 omega  -94.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  178.0000   30.0000 62

  9 omega  -94.00  -35.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777 -178.0000 -150.0000 59

 10 omega  -87.00    4.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -57.0000  -30.0000 91

 11 omega  -38.00   51.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777   57.0000 -120.0000 89

 12 omega  -90.00    8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.8777  -38.0000 -150.0000 98

 13 omega  -25.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -99.0000  -30.0000 86

 14 omega  -25.00   61.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8152  -99.0000  150.0000 86

 15 omega  -51.00  -16.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -57.0000  150.0000 35

 16 omega  -85.00  -57.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -57.0000  150.0000 28

 17 omega  -40.00  -14.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   57.0000  -60.0000 26

 18 omega   -6.00   34.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   57.0000  -60.0000 40

 19 omega   33.00   62.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000   30.0000 29

 20 omega  -25.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000 -180.0000 54

 21 omega  -15.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000   30.0000 45

 22 omega    2.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   57.0000  -30.0000 44

 23 omega   60.00   90.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   57.0000  -30.0000 30

 24 omega   32.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000 -180.0000 31

 25 omega   59.00   88.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   77.0000   60.0000 29

 26 omega   -7.00   41.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   77.0000   60.0000 48

 27 omega  -50.00    7.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   77.0000  -60.0000 57

 28 omega  -46.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468   38.0000  120.0000 98

 29 omega  -97.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  178.0000  120.0000 65

 30 omega  -25.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -99.0000  150.0000 47

 31 omega  -25.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -99.0000    0.0000 47

 32 omega  -93.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  -38.0000 -180.0000 98

 33 omega  -97.00  -32.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -20.2468  178.0000    0.0000 65

 34 omega  -23.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843   19.0000  120.0000 117

 35 omega  -25.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000 -180.0000 88

 36 omega  -25.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       21.1843  -99.0000    0.0000 88
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1006477000
_diffrn_orient_matrix_UB_12      0.0590342000
_diffrn_orient_matrix_UB_13      0.0013261000
_diffrn_orient_matrix_UB_21      -0.0287969000
_diffrn_orient_matrix_UB_22      0.0499652000
_diffrn_orient_matrix_UB_23      0.0330422000
_diffrn_orient_matrix_UB_31      0.0313325000
_diffrn_orient_matrix_UB_32      -0.0334750000
_diffrn_orient_matrix_UB_33      0.0442072000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34901
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.821
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.724
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.293
_exptl_crystal_description       prism
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0209
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0131P)^2^+1.5896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3330
_reflns_number_total             3488
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00982h2.cif
_cod_data_source_block           3f
_cod_database_code               7059103
_chemical_oxdiff_formula         'C10 H8 N2 f3 pt1 o2 s1 cl2'
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.50
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,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:
 C5(H5), C6(H6), C8(H8), C9(H9)
2.b X=CH2 refined with riding coordinates:
 N2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'