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_7059102
_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         'C10 H13 Cl2 F3 N2 O2 Pt S'
_chemical_formula_sum            'C10 H13 Cl2 F3 N2 O2 Pt S'
_chemical_formula_weight         548.27
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2016-03-25
_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                82.385(5)
_cell_angle_beta                 87.679(5)
_cell_angle_gamma                66.909(6)
_cell_formula_units_Z            2
_cell_length_a                   7.1487(4)
_cell_length_b                   8.9180(5)
_cell_length_c                   13.5059(9)
_cell_measurement_reflns_used    6934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.6010
_cell_measurement_theta_min      3.0230
_cell_volume                     785.00(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 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -88.00   -6.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355  -57.0000   30.0000 82

  2 omega  -22.00   22.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355  -99.0000  -60.0000 44

  3 omega  -43.00   53.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355   38.0000  -60.0000 96

  4 omega   17.00   48.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355   57.0000 -180.0000 31

  5 omega  -84.00    9.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355  -77.0000  150.0000 93

  6 omega   39.00   65.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730  178.0000   90.0000 26

  7 omega  -41.00   47.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -      -19.3355   57.0000   90.0000 88

  8 omega    2.00   87.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730   57.0000  -30.0000 85

  9 omega   19.00   62.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730  -99.0000  -30.0000 43

 10 omega  -24.00   62.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730  -99.0000 -180.0000 86

 11 omega   -5.00   68.00   1.0000   89.4200
omega____ theta____ kappa____ phi______ frames
    -       20.2730   38.0000  -90.0000 73
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0418658000
_diffrn_orient_matrix_UB_12      0.0322162000
_diffrn_orient_matrix_UB_13      0.0344750000
_diffrn_orient_matrix_UB_21      -0.0739885000
_diffrn_orient_matrix_UB_22      0.0798813000
_diffrn_orient_matrix_UB_23      -0.0149807000
_diffrn_orient_matrix_UB_31      -0.0663997000
_diffrn_orient_matrix_UB_32      -0.0133880000
_diffrn_orient_matrix_UB_33      0.0373489000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12183
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73589
_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    2.320
_exptl_crystal_description       prism
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3602
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0209P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0450
_refine_ls_wR_factor_ref         0.0461
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3289
_reflns_number_total             3602
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00982h2.cif
_cod_data_source_block           3e
_cod_original_cell_volume        785.01(9)
_cod_database_code               7059102
_chemical_oxdiff_formula         'C10 H13 Cl2 F3 N2 O2 Pt S'
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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'