Effective copper(II) and nickel(II) complexes with N3O and ON3 thiosemicarbazidato ligands. Synthesis, structural analysis and in vitro cytotoxity on melanoma B16F10 cells
Şahin, Musa; Eğlence-Bakır, Songül; Alpay, Merve; Alpay, Selin; Özmerdivenli, Recep; Ülküseven, Bahri; Inorganica Chimica Acta 502 (2020) 119347–; doi:10.1016/j.ica.2019.119347

data_1565390
_publ_section_title
;
 Effective copper(II) and nickel(II) complexes with N3O and ON3
 thiosemicarbazidato ligands. Synthesis, structural analysis and in vitro
 cytotoxity on melanoma B16F10 cells
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119347
_journal_paper_doi               10.1016/j.ica.2019.119347
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C19 H18 Br2 Cu N4 O2 S '
_chemical_formula_sum            'C19 H18 Br2 Cu N4 O2 S'
_chemical_formula_weight         589.79
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8339(3)
_cell_length_b                   8.73970(10)
_cell_length_c                   25.4167(3)
_cell_measurement_reflns_used    21518
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     4183.66(10)
_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9969
_diffrn_measured_fraction_theta_max 0.9969
_diffrn_measurement_device_type  'Rigaku RAXIS-UNKNOWN'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            158576
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_exptl_absorpt_coefficient_mu    5.000
_exptl_absorpt_correction_T_max  0.607
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             2328.00
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3657
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.0970
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6.5558    -0.8405    3.4155
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3657
_reflns_number_total             4205
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            1bcif.cif
_cod_data_source_block           MusaSahinSM53
_cod_original_cell_volume        4183.66(10)
_cod_original_sg_symbol_Hall     'P 21/B 21/C 21/A '
_cod_original_sg_symbol_H-M      'P 21/b 21/c 21/a'
_cod_original_formula_sum        'C19 H18 Br2 Cu N4 O2 S '
_cod_database_code               1565390