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_4076407
_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_sum            'C17 H28 Cl N6 O3 Pt S4'
_chemical_formula_weight         723.23
_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                70.480(8)
_cell_angle_beta                 75.639(9)
_cell_angle_gamma                75.383(9)
_cell_formula_units_Z            2
_cell_length_a                   7.7013(14)
_cell_length_b                   12.887(2)
_cell_length_c                   15.119(3)
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    222(2)
_cell_measurement_theta_max      31.43
_cell_measurement_theta_min      2.54
_cell_volume                     1346.3(4)
_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      222(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0683
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28946
_diffrn_reflns_theta_full        31.68
_diffrn_reflns_theta_max         31.68
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    5.650
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_correction_T_min  0.0847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS BrukerAXS 2010'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.86
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.07
_refine_diff_density_max         7.223
_refine_diff_density_min         -4.101
_refine_diff_density_rms         0.326
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         8866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+22.5736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2082
_reflns_number_gt                7861
_reflns_number_total             8866
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om201178q_si_001.cif
_cod_data_source_block           sh2959
_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_sg_symbol_H-M      P-1
_cod_database_code               4076407