Novel bis(thiosemicarbazones) of the 3,5-diacetyl-1,2,4-triazol series and their platinum(ii) complexes: chemistry, antiproliferative activity and preliminary nephrotoxicity studies.
Matesanz, Ana I.; Hernández, Carolina; Rodríguez, Ana; Souza, Pilar; Dalton transactions (Cambridge, England : 2003) 40 (2011) 5738–5745; doi:10.1039/c1dt10212e

data_7015888
_publ_section_title
;
 Novel bis(thiosemicarbazones) of the 3,5-diacetyl-1,2,4-triazol series
 and their platinum(ii) complexes: chemistry, antiproliferative
 activity and preliminary nephrotoxicity studies.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5738
_journal_page_last               5745
_journal_paper_doi               10.1039/c1dt10212e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C44 H46 N18 Pt2 S4'
_chemical_formula_sum            'C44 H46 N18 Pt2 S4'
_chemical_formula_weight         1345.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.584(11)
_cell_angle_beta                 97.032(17)
_cell_angle_gamma                105.311(18)
_cell_formula_units_Z            2
_cell_length_a                   14.654(4)
_cell_length_b                   16.423(8)
_cell_length_c                   17.538(8)
_cell_measurement_reflns_used    3036
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      20.197
_cell_measurement_theta_min      2.484
_cell_volume                     3457(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21429
_diffrn_reflns_theta_full        26.27
_diffrn_reflns_theta_max         26.27
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    4.201
_exptl_absorpt_correction_T_max  0.8174
_exptl_absorpt_correction_T_min  0.4871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.924
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_refine_diff_density_rms         0.177
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         13682
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_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0685P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                8241
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10212e.txt
_cod_data_source_block           fj85
_cod_original_cell_volume        3457(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015888