Photoactivated DNA cleavage and anticancer activity of oxovanadium(IV) complexes of curcumin
Babu Balaji; Kumar Somyajit; Bhabatosh Banik; Ganesh Nagaraju; Akhil R. Chakravarty; Inorganica Chimica Acta 400 (2013) 142–150; doi:

data_1516927
_publ_section_title
;
 Photoactivated DNA cleavage and anticancer activity of oxovanadium(IV)
 complexes of curcumin
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              142
_journal_page_last               150
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'C28 H32 F6 Fe N3 O4 P V'
_chemical_formula_sum            'C28 H32 F6 Fe N3 O4 P V'
_chemical_formula_weight         726.33
_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
_cell_angle_alpha                71.356(4)
_cell_angle_beta                 69.014(4)
_cell_angle_gamma                67.803(4)
_cell_formula_units_Z            2
_cell_length_a                   10.437(3)
_cell_length_b                   13.099(4)
_cell_length_c                   13.770(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1590.0(8)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega 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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            15260
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.7215
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             742
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.966
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+1.0607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2129
_reflns_number_gt                4284
_reflns_number_total             5605
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ICA-2013-400-142-150.cif
_cod_data_source_block           arc
_cod_original_cell_volume        1590.0(7)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               1516927