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_7054391
_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(C14 H13 N3 S1), 2(H2 O), 2(Cl O4 1-)'
_chemical_formula_sum            'C28 H30 Cl2 N6 Ni O10 S2'
_chemical_formula_weight         804.31
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 113.255(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.0372(10)
_cell_length_b                   9.6174(3)
_cell_length_c                   16.0976(7)
_cell_measurement_reflns_used    5751
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.31
_cell_volume                     3419.0(3)
_computing_data_collection       'CrysAlis CCD'
_computing_data_reduction        'CrysAlis RED 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Sapphire CCD diffractometer'
_diffrn_measurement_method       'omega - 2theta'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5751
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.7913
_exptl_absorpt_correction_T_min  0.4694
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis CCD, Oxford 2001'
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0886P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                2954
_reflns_number_total             3494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00977k2.cif
_cod_data_source_block           mr35-sch_shape
_cod_depositor_comments
'Adding full bibliography for 7054390--7054393.cif.'
_cod_original_cell_volume        3419.0(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7054391