Thiosemicarbazone ligand, nickel(II) and ruthenium(II) complexes based on vitamin B6 vitamer: The synthesis, different coordination behaviors and antioxidant activities
Bal-Demirci, Tülay; Güveli, Şükriye; Yeşilyurt, Saffet; Özdemir, Namık; Ülküseven, Bahri; Inorganica Chimica Acta 502 (2020) 119335–; doi:10.1016/j.ica.2019.119335

data_1565416
_publ_section_title
;
 Thiosemicarbazone ligand, nickel(II) and ruthenium(II) complexes based on
 vitamin B6 vitamer: The synthesis, different coordination behaviors and
 antioxidant activities
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119335
_journal_paper_doi               10.1016/j.ica.2019.119335
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C60 H60 N8 O4 P2 Ru S2, C2 H6 O S'
_chemical_formula_sum            'C62 H66 N8 O5 P2 Ru S3'
_chemical_formula_weight         1262.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 116.204(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3139(11)
_cell_length_b                   15.7050(6)
_cell_length_c                   25.6489(14)
_cell_measurement_reflns_used    105460
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      1.21
_cell_volume                     6257.5(6)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 2012)'
_computing_publication_material
'WinGX (Farrugia, 2012) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            71761
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         1.311
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.9205
_exptl_absorpt_correction_T_min  0.7846
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.260
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         11080
_refine_ls_number_restraints     789
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0880
_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^)+(0.1264P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2379
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6857
_reflns_number_total             11080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119335.cif
_cod_data_source_block           muh102
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1565416
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.891