A study of DNA/BSA interaction and catalytic potential of oxidovanadium(v) complexes with ONO donor ligands.
Dash, Subhashree P.; Panda, Alok K.; Dhaka, Sarita; Pasayat, Sagarika; Biswas, Ashis; Maurya, Mannar R.; Majhi, Paresh Kumar; Crochet, Aurélien; Dinda, Rupam; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18292–18307; doi:10.1039/c6dt03228a

data_1544296
_publ_section_title
;
 A study of DNA/BSA interaction and catalytic potential of
 oxidovanadium(v) complexes with ONO donor ligands.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18292
_journal_page_last               18307
_journal_paper_doi               10.1039/c6dt03228a
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C20 H17 N2 O5 V'
_chemical_formula_sum            'C20 H17 N2 O5 V'
_chemical_formula_weight         416.30
_chemical_name_systematic
'oxovanadium {(Z)-2-hydroxy-N-((E)-(2-oxidonaphthalen-1-yl)methylene)benzohydrazonate}ethanoate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-09-29 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.346(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.249(3)
_cell_length_b                   5.9376(11)
_cell_length_c                   18.227(3)
_cell_measurement_reflns_used    4558
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.26
_cell_volume                     1851.8(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGXv1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.3
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26070
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.9887
_exptl_absorpt_correction_T_min  0.8658
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.150
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3645
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1296
_refine_ls_R_factor_gt           0.0831
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1267P)^2^+4.0517P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2028
_refine_ls_wR_factor_ref         0.2560
_reflns_number_gt                2288
_reflns_number_total             3645
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c6dt03228a2.cif
_cod_data_source_block           sd21
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 1544296--1544297.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544296
_diffrn_reflns_av_unetl/netl     0.0717