Co(ii), Ni(ii) and Cu(ii) complexes with phenylthiazole and thiosemicarbazone-derived ligands: synthesis, structure and cytotoxic effects
Sobiesiak, Marta; Muzioł, Tadeusz; Rozalski, Marek; Krajewska, Urszula; Budzisz, Elzbieta; New J. Chem. 38 (2014) 5349–; doi:10.1039/C4NJ00977K

data_7054393
_publ_section_title
;
 Co(ii), Ni(ii) and Cu(ii) complexes with phenylthiazole and
 thiosemicarbazone-derived ligands: synthesis, structure and cytotoxic
 effects
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              5349
_journal_paper_doi               10.1039/C4NJ00977K
_journal_volume                  38
_journal_year                    2014
_chemical_formula_moiety
'(Ni 2+), 2(C6 H9 N3 S), (N O3 1-), (N O3 1-), 0.9(C4 H10 O), 0.4(H2 O)'
_chemical_formula_sum            'C15.6 H27.8 N8 Ni O7.3 S2'
_chemical_formula_weight         567.09
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 104.258(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.6552(6)
_cell_length_b                   14.1497(5)
_cell_length_c                   23.1221(10)
_cell_measurement_reflns_used    17920
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.32
_cell_volume                     5281.2(4)
_computing_data_collection       CrysAlisCCD
_computing_data_reduction        'CrysAlis 171'
_computing_molecular_graphics    'WinGX v1.80.05'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_av_sigmaI/netI    0.1087
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            17920
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.32
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.8872
_exptl_absorpt_correction_T_min  0.7399
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.460
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     635
_refine_ls_number_reflns         9376
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.0720
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2057
_refine_ls_wR_factor_ref         0.2381
_reflns_number_gt                4786
_reflns_number_total             9376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00977k2.cif
_cod_data_source_block           mr49-1-auto-sch_shape
_cod_depositor_comments
'Adding full bibliography for 7054390--7054393.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C15.60 H27.80 N8 Ni O7.30 S2'
_cod_database_code               7054393