Organoplatinum(II) Complexes with 2-Acetylthiophene Thiosemicarbazone: Synthesis, Characterization, Crystal Structures, and in Vitro Antitumor Activity
Ali, Awadelkareem A.; Nimir, Hassan; Aktas, Cenk; Huch, Volker; Rauch, Ulrich; Schäfer, Karl-Herbert; Veith, Michael; Organometallics 31 (2012) 2256–; doi:10.1021/om201178q

data_4076408
_publ_section_title
;
 Organoplatinum(II) Complexes with 2-Acetylthiophene Thiosemicarbazone:
 Synthesis, Characterization, Crystal Structures, and in Vitro Antitumor
 Activity
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              2256
_journal_paper_doi               10.1021/om201178q
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C28 H28 N12 Pt4 S8, 4(C3 H7 N O) '
_chemical_formula_sum            'C40 H56 N16 O4 Pt4 S8'
_chemical_formula_weight         1861.85
_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                96.994(6)
_cell_angle_beta                 93.403(7)
_cell_angle_gamma                94.925(6)
_cell_formula_units_Z            2
_cell_length_a                   9.7853(15)
_cell_length_b                   11.7750(18)
_cell_length_c                   24.179(4)
_cell_measurement_reflns_used    6755
_cell_measurement_temperature    134(2)
_cell_measurement_theta_max      21.63
_cell_measurement_theta_min      2.60
_cell_volume                     2748.1(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      134(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            37872
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    10.509
_exptl_absorpt_correction_T_max  0.7791
_exptl_absorpt_correction_T_min  0.3487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, BrukerAXS 2010'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.728
_refine_diff_density_min         -1.801
_refine_diff_density_rms         0.363
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         11344
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1269
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                7168
_reflns_number_total             11344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201178q_si_002.cif
_cod_data_source_block           sh2979
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2748.1(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076408