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_1565389
_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         'C18 H15 Br3 N4 Ni O S'
_chemical_formula_sum            'C18 H15 Br3 N4 Ni O S'
_chemical_formula_weight         633.84
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.93(2)
_cell_angle_beta                 101.94(2)
_cell_angle_gamma                93.81(2)
_cell_formula_units_Z            2
_cell_length_a                   7.082(6)
_cell_length_b                   12.394(10)
_cell_length_c                   13.144(10)
_cell_measurement_temperature    302(2)
_cell_volume                     1063.4(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1593
_diffrn_reflns_av_unetI/netI     0.4123
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6847
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.790
_exptl_absorpt_coefficient_mu    6.664
_exptl_crystal_density_diffrn    1.980
_exptl_crystal_F_000             616
_refine_diff_density_max         2.849
_refine_diff_density_min         -0.945
_refine_diff_density_rms         0.256
_refine_ls_extinction_coef       0.006(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3715
_refine_ls_number_restraints     268
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.3234
_refine_ls_R_factor_gt           0.1265
_refine_ls_shift/su_max          0.088
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1753P)^2^+8.3775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2879
_refine_ls_wR_factor_ref         0.3827
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1240
_reflns_number_total             3715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1acif.cif
_cod_data_source_block           sm39_a
_cod_database_code               1565389
_shelx_shelxl_version_number     2014/7