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_7059107
_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 H14 Cl2 N2 O2 Pt S, C H4 O'
_chemical_formula_sum            'C10 H18 Cl2 N2 O3 Pt S'
_chemical_formula_weight         512.31
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-03-23
_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                90
_cell_angle_beta                 103.110(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7751(2)
_cell_length_b                   15.9278(5)
_cell_length_c                   13.8379(4)
_cell_measurement_reflns_used    3315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7020
_cell_measurement_theta_min      3.5530
_cell_volume                     1669.02(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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  -88.00   38.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -      -22.4081    0.0000   60.0000 126

  2 omega    6.00   65.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -       23.3456  -99.0000  -30.0000 59

  3 omega   42.00   92.00   1.0000    3.9000
omega____ theta____ kappa____ phi______ frames
    -       23.3456 -178.0000  -30.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0075613000
_diffrn_orient_matrix_UB_12      0.0077059000
_diffrn_orient_matrix_UB_13      -0.0512828000
_diffrn_orient_matrix_UB_21      0.0142477000
_diffrn_orient_matrix_UB_22      -0.0432986000
_diffrn_orient_matrix_UB_23      -0.0076140000
_diffrn_orient_matrix_UB_31      -0.0921739000
_diffrn_orient_matrix_UB_32      -0.0072508000
_diffrn_orient_matrix_UB_33      -0.0091063000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7727
_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         27.497
_diffrn_reflns_theta_min         2.690
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    8.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
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    2.039
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3821
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0252
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0128P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0477
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3396
_reflns_number_total             3821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00982h2.cif
_cod_data_source_block           3d
_cod_original_cell_volume        1669.01(8)
_cod_database_code               7059107
_chemical_oxdiff_formula         'Pt Cl2 S O2 N2 C10 H16'
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_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), C7(H7), 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), C1S(H1SA,H1SB,H1SC)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1S(H1S)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'