Syntheses, crystal structures, DNA binding, DNA cleavage, molecular docking and DFT study of Cu(ii) complexes involving N2O4 donor azo Schiff base ligands
Banerjee, Saikat; Ghorai, Pravat; Brandão, Paula; Ghosh, Dipanjan; Bhuiya, Sutanwi; Chattopadhyay, Dhrubajyoti; Das, Suman; Saha, Amrita; New Journal of Chemistry 42 (2018) 246–; doi:10.1039/C7NJ03293E

data_7056739
_publ_section_title
;
 Syntheses, crystal structures, DNA binding, DNA cleavage, molecular
 docking and DFT study of Cu(ii) complexes involving N2O4 donor azo Schiff
 base ligands
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              246
_journal_paper_doi               10.1039/C7NJ03293E
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C31 H32 Cu N6 O6'
_chemical_formula_weight         648.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2017-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.650(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0747(3)
_cell_length_b                   10.6797(3)
_cell_length_c                   25.2355(7)
_cell_measurement_reflns_used    302
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.94
_cell_volume                     2983.48(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            38353
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.165
_diffrn_reflns_theta_min         1.615
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_description       Block
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.040
_exptl_transmission_factor_max   0.7455
_exptl_transmission_factor_min   0.6827
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0789
_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^)+(0.1471P)^2^+4.5896P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2192
_refine_ls_wR_factor_ref         0.2660
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4002
_reflns_number_total             6624
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj03293e2.cif
_cod_data_source_block           f_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7056737--7056739.cif.'
_cod_database_code               7056739
_shelx_estimated_absorpt_t_min   0.754
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2013-4
_shelx_res_checksum              49363