A structural and biological study on the new 3,5-diacetyl-1,2,4-triazol bis(p-chlorophenylthiosemicarbazone) ligand and its bimetallic complexes
Matesanz, A. I.; Albacete, P.; Perles, J.; Souza, P.; Inorganic Chemistry Frontiers 2 (2015) 75–; doi:10.1039/C4QI00128A

data_4348295
_publ_section_title
;
 A structural and biological study on the new 3,5-diacetyl-1,2,4-triazol
 bis(p-chlorophenylthiosemicarbazone) ligand and its bimetallic complexes
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              75
_journal_paper_doi               10.1039/C4QI00128A
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C46 H50 Cl4 N18 O3 Pt2 S7'
_chemical_formula_weight         1659.44
_chemical_name_common            P2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                66.4360(10)
_cell_angle_beta                 81.7560(10)
_cell_angle_gamma                68.3050(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6278(2)
_cell_length_b                   15.6060(2)
_cell_length_c                   15.6896(3)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      22.3389
_cell_measurement_theta_min      2.6616
_cell_volume                     3050.39(9)
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79411
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    5.052
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.276
_refine_diff_density_min         -2.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         11149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0434
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0892P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                7715
_reflns_number_total             11149
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00128a1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3050.39(8)
_cod_database_code               4348295