New palladium and platinum complexes with bioactive 3,5-diacetyl-1,2,4-triazol bis(4-cyclohexyl thiosemicarbazone) ligand: chemistry, antiproliferative activity and preliminary toxicity studies.
Matesanz, Ana I.; Perles, Josefina; Souza, Pilar; Dalton transactions (Cambridge, England : 2003) 41 (2012) 12538–12547; doi:10.1039/c2dt31199b

data_7030313
_publ_section_title
;
 New palladium and platinum complexes with bioactive
 3,5-diacetyl-1,2,4-triazol bis(4-cyclohexyl thiosemicarbazone) ligand:
 chemistry, antiproliferative activity and preliminary toxicity studies.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12538
_journal_page_last               12547
_journal_paper_doi               10.1039/c2dt31199b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C40 H52 N9 O P Pt S2'
_chemical_formula_weight         965.09
_chemical_name_common            11-10
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                81.09(2)
_cell_angle_beta                 89.09(2)
_cell_angle_gamma                70.974(19)
_cell_formula_units_Z            2
_cell_length_a                   10.769(5)
_cell_length_b                   12.054(5)
_cell_length_c                   17.499(8)
_cell_measurement_reflns_used    7266
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      26.4152
_cell_measurement_theta_min      2.3606
_cell_volume                     2120.1(17)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_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      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0347
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_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51305
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    3.488
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             976
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_exptl_crystal_size_mid          0.340
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_refine_diff_density_min         -3.949
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         8787
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_refine_ls_R_factor_all          0.0438
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+0.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1530
_reflns_number_gt                8097
_reflns_number_total             8787
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31199b.txt
_cod_data_source_block           00551
_cod_depositor_comments
;
The following automatic conversions were performed:
'__computing_data_collection' tag replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_cell_volume        2120.1(16)
_cod_database_code               7030313