Oxidovanadium(V) complexes of aroylhydrazones incorporating heterocycles: Synthesis, characterization and study of DNA binding, photo-induced DNA cleavage and cytotoxic activities
Dash, Subhashree Priyadarsini; Panda, Alok K.; Pasayat, Sagarika; Dinda, Rupam; Biswas, Ashis; Tiekink, Edward R. T.; Mukhopadhyay, Subhadip; Bhutia, Sujit; Kaminsky, Werner; Sinn, Ekkehard; RSC Adv.  (2015) –; doi:10.1039/C4RA14369H

data_7220653
_publ_section_title
;
 Oxidovanadium(V) complexes of aroylhydrazones incorporating heterocycles:
 Synthesis, characterization and study of DNA binding, photo-induced DNA
 cleavage and cytotoxic activities
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA14369H
_journal_year                    2015
_chemical_formula_moiety         'C19 H15 N4 O3 V'
_chemical_formula_sum            'C19 H15 N4 O3 V'
_chemical_formula_weight         398.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-06-06 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                87.92(10)
_cell_angle_beta                 80.07(10)
_cell_angle_gamma                83.41(10)
_cell_formula_units_Z            4
_cell_length_a                   7.2745(2)
_cell_length_b                   14.3309(3)
_cell_length_c                   16.7694(4)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.1196
_cell_measurement_theta_min      2.4664
_cell_volume                     1710.4(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            29305
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         7826
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0328
_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^)+(0.0459P)^2^+0.8647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0908
_reflns_number_gt                6698
_reflns_number_total             7826
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ra14369h2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1710.41(7)
_cod_database_code               7220653