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_1544297
_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         '(C10 H8 N2){(C18 H12 N2 O3)(C2 H5 O)O V}2'
_chemical_formula_sum            'C50 H42 N6 O10 V2'
_chemical_formula_weight         988.77
_chemical_name_systematic
;
bis[oxovadnadium (Z)-2-hydroxy-N-((E)-(2-oxidonaphthalen-1-yl)methylene)benzohydrazonate
ethanoate] 4,4'-bipyridine
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-31 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5608(3)
_cell_length_b                   21.5608(3)
_cell_length_c                   10.1344(3)
_cell_measurement_reflns_used    6418
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      66.4769
_cell_measurement_theta_min      11.0923
_cell_volume                     4711.16(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET)
(compiled Jun  5 2012,17:40:27)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET)
(compiled Jun  5 2012,17:40:27)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET)
(compiled Jun  5 2012,17:40:27)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      99.9(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details
;
  1 omega    9.00   37.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.6574  -19.0000 -150.0000 28

  2 omega -147.00  -71.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.6574  -19.0000 -150.0000 76

  3 omega  101.00  147.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.6574  111.0000  -35.0000 46

  4 omega  104.00  169.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.3147  111.0000    0.0000 65

  5 omega  100.00  177.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.3147  111.0000  -35.0000 77

  6 omega   18.00   93.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.3147  -25.0000  -90.0000 75

  7 omega   53.00   88.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.3147  -25.0000 -150.0000 35

  8 omega -150.00  -79.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.6574  -99.0000  -30.0000 71

  9 omega   10.00  157.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       54.6574   77.0000   60.0000 147

 10 omega   57.00  123.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      109.3147  178.0000  150.0000 66
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0614722000
_diffrn_orient_matrix_UB_12      0.0093109000
_diffrn_orient_matrix_UB_13      0.0749318000
_diffrn_orient_matrix_UB_21      0.0153250000
_diffrn_orient_matrix_UB_22      -0.0692893000
_diffrn_orient_matrix_UB_23      -0.0178411000
_diffrn_orient_matrix_UB_31      0.0330641000
_diffrn_orient_matrix_UB_32      0.0148702000
_diffrn_orient_matrix_UB_33      -0.1309686000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            12631
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.586
_diffrn_reflns_theta_min         11.203
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.872
_exptl_absorpt_correction_T_max  1.178
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.18t (release 05-06-2012 CrysAlis171 .NET)
(compiled Jun  5 2012,17:40:27)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            'reddish black'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_description       square
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.1409
_exptl_crystal_size_mid          0.1037
_exptl_crystal_size_min          0.0504
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0629P)^2^+1.3614P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3576
_reflns_number_total             4129
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03228a2.cif
_cod_data_source_block           SPD-65
_cod_depositor_comments
'Adding full bibliography for 1544296--1544297.cif.'
_cod_original_cell_volume        4711.16(19)
_cod_database_code               1544297
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_shelxl_version_number           2013-4
_shelx_res_checksum              88077