Study of DNA Interaction and Cytotoxicity Activity of Oxidovanadium(V) Complexes with ONO Donor Schiff Base Ligands
Sahu, Gurunath; Tiekink, Edward R. T.; Dinda, Rupam; Inorganics 9 (2021) 66–; doi:10.3390/inorganics9090066

data_1564545
_publ_section_title
;
 Study of DNA Interaction and Cytotoxicity Activity of Oxidovanadium(V)
 Complexes with ONO Donor Schiff Base Ligands
;
_journal_issue                   9
_journal_name_full               Inorganics
_journal_page_first              66
_journal_paper_doi               10.3390/inorganics9090066
_journal_volume                  9
_journal_year                    2021
_chemical_formula_moiety         'C13 H8 N2 O7 V, C6 H16 N'
_chemical_formula_sum            'C19 H24 N3 O7 V'
_chemical_formula_weight         457.35
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                79.4120(10)
_cell_angle_beta                 78.9050(10)
_cell_angle_gamma                86.8610(10)
_cell_formula_units_Z            4
_cell_length_a                   10.82260(10)
_cell_length_b                   10.9399(2)
_cell_length_c                   17.3389(3)
_cell_measurement_reflns_used    34592
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.3470
_cell_measurement_theta_min      4.0630
_cell_volume                     1979.82(5)
_computing_cell_refinement       CrysAlisPro
_computing_data_collection       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_computing_molecular_graphics    'ORTEP-3 for Windows'
_computing_publication_material  SHELXL-2018/3
_computing_structure_refinement  SHELXL-2018/3
_computing_structure_solution    'SHELXT 2014/5'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46958
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         4.112
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.192
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.7922P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0718
_refine_ls_wR_factor_ref         0.0721
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6958
_reflns_number_total             7061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1.cif
_cod_data_source_block           shelx
_cod_original_formula_sum        'C19 H24 N3 O7 V '
_cod_database_code               1564545
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.402
_shelx_estimated_absorpt_t_max   0.760
_shelx_res_checksum              97648
_shelx_hkl_checksum              93462