Solution and solid behavior of mono and binuclear zinc(ii) and nickel(ii) complexes with dithiocarbazates: X-ray analysis, mass spectrometry and cytotoxicity against cancer cell lines
Cavalcante, Cássia de Q. O.; Arcanjo, Daniel da S.; Silva, Guilherme G. da; Oliveira, Diêgo M. de; Gatto, Claudia C.; New Journal of Chemistry 43 (2019) 11209–; doi:10.1039/C9NJ01814J

data_7058558
_publ_section_title
;
 Solution and solid behavior of mono and binuclear zinc(ii) and nickel(ii)
 complexes with dithiocarbazates: X-ray analysis, mass spectrometry and
 cytotoxicity against cancer cell lines
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11209
_journal_paper_doi               10.1039/C9NJ01814J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C15 H13 Br N3 Ni0.50 S2'
_chemical_formula_sum            'C15 H13 Br N3 Ni0.5 S2'
_chemical_formula_weight         408.67
_chemical_name_systematic        'C15 H13 Br N3 Ni0.50 S2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-26 deposited with the CCDC.    2019-06-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.079(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3364(5)
_cell_length_b                   14.9577(6)
_cell_length_c                   11.9459(5)
_cell_measurement_reflns_used    1256
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.0731
_cell_measurement_theta_min      2.1821
_cell_volume                     1667.96(13)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
_computing_data_reduction        'SAINT V8.18C (Bruker AXS Inc.)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15137
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.453
_diffrn_reflns_theta_min         1.361
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.259
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+0.6190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1312
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1953
_reflns_number_total             3443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01814j2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7058556--7058559.cif.'
_cod_original_formula_sum        'C15 H13 Br N3 Ni0.50 S2'
_cod_database_code               7058558
_shelx_estimated_absorpt_t_min   0.469
_shelx_estimated_absorpt_t_max   0.804
_shelx_res_checksum              76335