Modulating the DNA cleavage ability of copper(ii) Schiff bases through ternary complex formation
Viqueira, Joaquín; Durán, María L.; García-Vázquez, José A.; Castro, Jesús; Platas-Iglesias, Carlos; Esteban-Gómez, David; Alzuet-Piña, Gloria; Moldes, Angeles; Nascimento, Otaciro R.; New Journal of Chemistry 42 (2018) 15170–; doi:10.1039/C8NJ03292K

data_7057629
_publ_section_title
;
 Modulating the DNA cleavage ability of copper(ii) Schiff bases through
 ternary complex formation
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15170
_journal_paper_doi               10.1039/C8NJ03292K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C22 H24 Cu N2 O6 S'
_chemical_formula_weight         508.03
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.663(4)
_cell_length_b                   10.1552(7)
_cell_length_c                   9.7130(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      45.8
_cell_measurement_theta_min      22.763
_cell_volume                     2235.4(4)
_computing_cell_refinement       'CAD4-Express Software (Nonius, 1994)'
_computing_data_collection       'CAD4-Express Software (Nonius, 1994)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'MACH3 Enraf Nonius'
_diffrn_measurement_method       omega/2-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2443
_diffrn_reflns_point_group_measured_fraction_full 0.532
_diffrn_reflns_point_group_measured_fraction_max 0.530
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         74.874
_diffrn_reflns_theta_min         3.901
_exptl_absorpt_coefficient_mu    2.613
_exptl_absorpt_correction_T_max  0.7193
_exptl_absorpt_correction_T_min  0.5874
_exptl_absorpt_correction_type   psi-scans
_exptl_crystal_colour            Brown-Yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         2443
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0547P)^2^+0.3608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0867
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2254
_reflns_number_total             2443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03292k2.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 7057629--7057635.cif.'
_cod_database_code               7057629
_diffrn_reflns_v_r_equivalents   0.0000
_shelxl_version_number           2014/6
_shelx_res_checksum              13946