Syntheses and structural investigation of some alkali metal ion-mediated LV(V)O2(-) (L(2-) = tridentate ONO ligands) species: DNA binding, photo-induced DNA cleavage and cytotoxic activities.
Dash, Subhashree P.; Panda, Alok K.; Pasayat, Sagarika; Dinda, Rupam; Biswas, Ashis; Tiekink, Edward R. T.; Patil, Yogesh P.; Nethaji, M.; Kaminsky, Werner; Mukhopadhyay, Subhadip; Bhutia, Sujit K.; Dalton transactions (Cambridge, England : 2003) 43 (2014) 10139–10156; doi:10.1039/c4dt00883a

data_7030890
_publ_section_title
;
 Syntheses and structural investigation of some alkali metal ion-mediated
 LV(V)O2(-) (L(2-) = tridentate ONO ligands) species: DNA binding,
 photo-induced DNA cleavage and cytotoxic activities.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10139
_journal_page_last               10156
_journal_paper_doi               10.1039/c4dt00883a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C13 H9 N3 O4 V, 4(H2 O), Na'
_chemical_formula_sum            'C13 H17 N3 Na O8 V'
_chemical_formula_weight         417.23
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                109.590(6)
_cell_angle_beta                 104.363(5)
_cell_angle_gamma                92.983(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7429(8)
_cell_length_b                   10.3131(10)
_cell_length_c                   12.0373(13)
_cell_measurement_reflns_used    5267
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.27
_cell_volume                     867.59(16)
_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, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17852
_diffrn_reflns_theta_full        30.65
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.644
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
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_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         5283
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0421
_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^)+(0.0570P)^2^+0.0946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                4107
_reflns_number_total             5283
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00883a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7030887--7030890.cif.'
_cod_original_cell_volume        867.59(15)
_cod_database_code               7030890