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_7058557
_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         'C30 H26 N8 O4 S4 Zn'
_chemical_formula_sum            'C30 H26 N8 O4 S4 Zn'
_chemical_formula_weight         756.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                97.760(3)
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_cell_angle_gamma                102.765(2)
_cell_formula_units_Z            2
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_cell_length_b                   13.9935(5)
_cell_length_c                   15.0098(6)
_cell_measurement_reflns_used    5585
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.0270
_cell_measurement_theta_min      2.6013
_cell_volume                     1629.53(11)
_computing_cell_refinement       'SAINT V8.18C (Bruker AXS Inc.)'
_computing_data_collection       'Bruker Instrument Service v2011.2.0.0'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       10
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_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.593
_diffrn_reflns_theta_min         1.381
_diffrn_source                   'sealed tube'
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_exptl_absorpt_correction_T_max  0.92
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_crystal_colour            yellow
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_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.465
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_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         7474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+0.4166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4966
_reflns_number_total             7474
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01814j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7058556--7058559.cif.'
_cod_database_code               7058557
_shelx_estimated_absorpt_t_min   0.638
_shelx_estimated_absorpt_t_max   0.922
_shelx_res_checksum              14025