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_7220654
_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         'C16 H16 N3 O4 V'
_chemical_formula_sum            'C16 H16 N3 O4 V'
_chemical_formula_weight         365.26
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.4265(2)
_cell_length_b                   10.8273(2)
_cell_length_c                   12.0750(2)
_cell_measurement_reflns_used    3112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.2905
_cell_measurement_theta_min      5.1031
_cell_volume                     1624.64(5)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_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      293(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Offord Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4415
_diffrn_reflns_theta_full        77.49
_diffrn_reflns_theta_max         77.49
_diffrn_reflns_theta_min         5.42
_exptl_absorpt_coefficient_mu    5.339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro (Oxford Diffraction Ltd., 2010)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details 'Flack (1983), 539 Friedel pairs'
_refine_ls_abs_structure_Flack   0.012(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0605P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0811
_refine_ls_wR_factor_ref         0.0818
_reflns_number_gt                2119
_reflns_number_total             2329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4ra14369h2.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     'P 2c -2n '
_cod_database_code               7220654