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_7057633
_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            'C34 H28 Cu N4 O4 S'
_chemical_formula_weight         652.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 117.6430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.6147(17)
_cell_length_b                   12.9395(8)
_cell_length_c                   21.9303(15)
_cell_measurement_reflns_used    2956
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.632
_cell_measurement_theta_min      2.315
_cell_volume                     6187.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.965
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.1219
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17494
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.037
_diffrn_reflns_theta_min         1.830
_exptl_absorpt_coefficient_mu    0.818
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.790573
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .20
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7004
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.819
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0431P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3610
_reflns_number_total             7004
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj03292k2.cif
_cod_data_source_block           4_CuLphen
_cod_depositor_comments
'Adding full bibliography for 7057629--7057635.cif.'
_cod_database_code               7057633
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2014/6
_shelx_res_checksum              56206