Nickel complexes of some thiosemicarbazones: Synthesis, structure, catalytic properties and cytotoxicity studies
Sayanti Dattaa; Dipravath Kumar Setha; Sudeshna Gangopadhyayb; Parimal Karmakarb; Samaresh Bhattacharya; Inorganica Chimica Acta 392 (2012) 118–130; doi:10.1016/j.ica.2012.05.034

data_1512465
_publ_section_title
;
 Nickel complexes of some thiosemicarbazones: Synthesis, structure,
 catalytic properties and cytotoxicity studies
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              118
_journal_page_last               130
_journal_paper_doi               10.1016/j.ica.2012.05.034
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C26 H22 N8 Ni2 O2 S2'
_chemical_formula_sum            'C26 H22 N8 Ni2 O2 S2'
_chemical_formula_weight         660.04
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   29.4973(5)
_cell_length_b                   29.4973(5)
_cell_length_c                   8.4812(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6390.8(2)
_computing_cell_refinement       'BRUKER AXS SMART 2'
_computing_data_collection       'BRUKER AXS SMART 2'
_computing_data_reduction        'BRUKER AXS SAINT'
_computing_molecular_graphics    'BRUKER SHELXLTL'
_computing_publication_material  'MERCURY 1.4'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       'Phi and omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            31469
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.847
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Stick
_exptl_crystal_F_000             3042.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0627P)^2^+5.0855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                2644
_reflns_number_total             3294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-392-118-130-2.cif
_cod_data_source_block           try
_cod_original_sg_symbol_H-M      'R -3'
_cod_original_formula_sum        'C26 H22 N8 Ni2 O2 S2 '
_cod_database_code               1512465