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_1565417
_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         'C30 H30 N4 Ni O2 P S, Cl, H2 O'
_chemical_formula_sum            'C30 H32 Cl N4 Ni O3 P S'
_chemical_formula_weight         653.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                67.345(4)
_cell_angle_beta                 74.426(5)
_cell_angle_gamma                84.278(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6911(6)
_cell_length_b                   11.9258(7)
_cell_length_c                   13.3857(8)
_cell_measurement_reflns_used    27969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      1.70
_cell_volume                     1517.15(16)
_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 0.997
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_collimation    '0.8 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  0.0350
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19391
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         1.703
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  0.8370
_exptl_absorpt_correction_T_min  0.5498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.680
_exptl_crystal_size_mid          0.440
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6968
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0589P)^2^+0.0793P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0982
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5691
_reflns_number_total             6968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-502-119335.cif
_cod_data_source_block           muh100
_cod_database_code               1565417
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.584
_shelx_estimated_absorpt_t_max   0.864