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_4348294
_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            'C45 H43 Cl4 N18 O3 Pd2 S7.5'
_chemical_formula_weight         1479.02
_chemical_name_common            P6_LT
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.922(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.123(3)
_cell_length_b                   29.002(9)
_cell_length_c                   28.873(14)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      25.4092
_cell_measurement_theta_min      2.5418
_cell_volume                     6786(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38026
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear orange'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2972
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         6.302
_refine_diff_density_min         -3.462
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     728
_refine_ls_number_reflns         12166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.1178
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1868P)^2^+202.2300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3175
_refine_ls_wR_factor_ref         0.3451
_reflns_number_gt                9274
_reflns_number_total             12166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00128a1.cif
_cod_data_source_block           I
_cod_original_cell_volume        6786.(5)
_cod_original_formula_sum        'C45 H43 Cl4 N18 O3 Pd2 S7.50'
_cod_database_code               4348294