Platinum(ii) O,S complexes as potential metallodrugs against Cisplatin resistance.
Hildebrandt, Jana; Häfner, Norman; Görls, Helmar; Kritsch, Daniel; Ferraro, Giarita; Dürst, Matthias; Runnebaum, Ingo B.; Merlino, Antonello; Weigand, Wolfgang; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18876–18891; doi:10.1039/c6dt01388k

data_7040275
_publ_section_title
;
 Platinum(ii) O,S complexes as potential metallodrugs against Cisplatin
 resistance.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18876
_journal_page_last               18891
_journal_paper_doi               10.1039/c6dt01388k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C13 H17 Cl O3 Pt S3'
_chemical_formula_sum            'C13 H17 Cl O3 Pt S3'
_chemical_formula_weight         547.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-08 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   34.3480(5)
_cell_length_b                   34.3480(5)
_cell_length_c                   7.2750(1)
_cell_measurement_reflns_used    64398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      1.37
_cell_volume                     7433.04(18)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0474
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            64398
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    9.040
_exptl_absorpt_correction_T_max  0.0206
_exptl_absorpt_correction_T_min  0.0047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            yelloq
_exptl_crystal_density_diffrn    2.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.098
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.208
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.131(9)
_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     568
_refine_ls_number_reflns         11219
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+71.0743P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                8758
_reflns_number_total             11219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt01388k2.cif
_cod_data_source_block           FO5801
_cod_depositor_comments
'Adding full bibliography for 7040272--7040281.cif.'
_cod_database_code               7040275