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_7059106
_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         'C11 H17 N3 O5 Pt S2'
_chemical_formula_sum            'C11 H17 N3 O5 Pt S2'
_chemical_formula_weight         530.48
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-04-21
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-21 deposited with the CCDC.
2017-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                74.480(2)
_cell_angle_beta                 80.247(2)
_cell_angle_gamma                87.869(2)
_cell_formula_units_Z            4
_cell_length_a                   8.7261(2)
_cell_length_b                   10.2167(3)
_cell_length_c                   18.8842(4)
_cell_measurement_reflns_used    11246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1650
_cell_measurement_theta_min      4.4770
_cell_volume                     1598.67(7)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000  -90.0000 83

  2 omega   81.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000 -150.0000 49

  3 omega  146.00  176.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -180.0000 30

  4 omega  108.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 27

  5 omega  107.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -90.0000 71

  6 omega  141.00  166.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 25

  7 omega  131.00  174.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   10.0000   26.1819 43

  8 omega  153.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 25

  9 omega  119.00  178.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  150.0000 59

 10 omega  100.00  135.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 35

 11 omega   86.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   60.0000 26

 12 omega   87.00  112.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 25

 13 omega   59.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000  120.0000 31

 14 omega   57.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 34

 15 omega   93.00  132.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   90.0000 39

 16 omega   91.00  118.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   30.0000 27

 17 omega   84.00  109.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 25

 18 omega   93.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -60.0000 26

 19 omega   85.00  141.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -90.0000 56

 20 omega   82.00  114.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 32

 21 omega   79.00  117.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 38

 22 omega   64.00  102.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 38

 23 omega   64.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 26

 24 omega   51.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 26

 25 omega   42.00   83.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -120.0000 41

 26 omega   45.00   72.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -90.0000 27

 27 omega   40.00   97.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -150.0000 57

 28 omega   39.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -90.0000 82

 29 omega   54.00   91.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 37

 30 omega   64.00  106.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   10.0000   26.1819 42

 31 omega   62.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   90.0000 28

 32 omega   80.00  108.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  120.0000 28

 33 omega   91.00  119.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -129.0000  161.6025 28

 34 omega   70.00  121.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 51

 35 omega   62.00   88.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  150.0000 26

 36 omega   48.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -129.0000  161.6025 27

 37 omega   30.00   90.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   90.0000 60

 38 omega   55.00   92.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 37

 39 omega   33.00   65.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   30.0000 32

 40 omega   41.00   75.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -30.0000 34

 41 omega   45.00   71.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -150.0000 26

 42 omega   32.00   59.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  120.0000 27

 43 omega   84.00  138.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000 -120.0000 54

 44 omega   95.00  120.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000 -180.0000 25

 45 omega  102.00  128.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000   30.0000 26

 46 omega -114.00  -14.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  120.0000 100

 47 omega -114.00  -33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000    0.0000 81

 48 omega -110.00  -48.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354 -178.0000 -150.0000 62

 49 omega    3.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       38.0000   87.0000  -25.3764 25

 50 omega  -20.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   57.0000   90.0000 48

 51 omega  -67.00  -23.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   57.0000   90.0000 44

 52 omega -111.00  -53.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  -60.0000 58

 53 omega  -51.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000  150.0000 33

 54 omega  -47.00  -20.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000  -60.0000 27

 55 omega   11.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000  124.0891 25

 56 omega   17.00   42.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  168.5343 25

 57 omega   21.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   79.0000    3.1242 25

 58 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000 -144.2702 25

 59 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -60.3371 25

 60 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  115.9376 25

 61 omega   20.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000   39.6199 26

 62 omega   29.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       62.0000   77.0000 -107.9637 26

 63 omega   33.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   77.0000  123.6951 27

 64 omega  103.00  139.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000  -66.4053 36

 65 omega   35.00   61.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000   72.0000  -66.4053 26

 66 omega   81.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000  168.9162 49

 67 omega   41.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   62.0000   87.7424 26

 68 omega   40.00   67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   66.0000  168.9162 27

 69 omega   37.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       70.0000   77.0000  -19.8993 37

 70 omega   43.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000   73.0000 -177.8264 2
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1439002000
_diffrn_orient_matrix_UB_12      -0.0388095000
_diffrn_orient_matrix_UB_13      -0.0275481000
_diffrn_orient_matrix_UB_21      0.0499024000
_diffrn_orient_matrix_UB_22      -0.1499108000
_diffrn_orient_matrix_UB_23      0.0189594000
_diffrn_orient_matrix_UB_31      -0.0943091000
_diffrn_orient_matrix_UB_32      -0.0226549000
_diffrn_orient_matrix_UB_33      0.0790706000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24766
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.984
_diffrn_reflns_theta_min         4.492
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    19.111
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.074
_exptl_absorpt_correction_type   gaussian
_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)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_description       prism
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.747
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6576
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5816
_reflns_number_total             6576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00982h2.cif
_cod_data_source_block           4f
_cod_original_cell_volume        1598.67(8)
_cod_database_code               7059106
_chemical_oxdiff_formula         'C11 H16 N3 O5 Pt S2'
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Uiso/Uaniso restraints and constraints
Uanis(N1A) = Uanis(O1A)
3.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C7(H7), C8(H8), C10(H10), C11(H11), N2A(H2A), C7A(H7A), C8A(H8A),
 C10A(H10A), C11A(H11A)
3.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C3A(H3AA,
 H3AB,H3AC), C4A(H4AA,H4AB,H4AC), C5A(H5AA,H5AB,H5AC), C6A(H6AA,H6AB,H6AC)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'