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_7030887
_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         '2(C14 H10 N2 O5 V), H14 Li2 O7, 2(H2 O)'
_chemical_formula_sum            'C28 H38 Li2 N4 O19 V2'
_chemical_formula_weight         850.38
_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                67.969(2)
_cell_angle_beta                 80.954(2)
_cell_angle_gamma                89.346(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8227(2)
_cell_length_b                   15.4441(6)
_cell_length_c                   18.3454(7)
_cell_measurement_reflns_used    321
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      3
_cell_volume                     1767.24(11)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24488
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.9132
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2007)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         8797
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0541P)^2^+0.9492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                7372
_reflns_number_total             8797
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c4dt00883a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7030887--7030890.cif.'
_cod_database_code               7030887