Syntheses, crystal structures, DNA binding, DNA cleavage and DFT study of Co(iii) complexes involving azo-appended Schiff base ligands
Banerjee, Saikat; Patra, Roumi; Ghorai, Pravat; Brandão, Paula; Chowdhury, Sougata Ghosh; Karmakar, Parimal; Saha, Amrita; New Journal of Chemistry 42 (2018) 16571–; doi:10.1039/C8NJ02235F

data_7057683
_publ_section_title
;
 Syntheses, crystal structures, DNA binding, DNA cleavage and DFT study of
 Co(iii) complexes involving azo-appended Schiff base ligands
;
_journal_issue                   20
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16571
_journal_paper_doi               10.1039/C8NJ02235F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C36 H47 Co N9 O12.5'
_chemical_formula_weight         864.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-07-24 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                74.906(3)
_cell_angle_beta                 77.136(3)
_cell_angle_gamma                70.876(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6709(8)
_cell_length_b                   11.1945(10)
_cell_length_c                   20.3066(18)
_cell_measurement_reflns_used    458
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.90
_cell_volume                     1982.6(3)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0732
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27279
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.160
_diffrn_reflns_theta_min         1.967
_diffrn_source                   'omega and phi scans'
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5885
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             906
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0630P)^2^+0.5131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1370
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6064
_reflns_number_total             8763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02235f2.cif
_cod_data_source_block           f
_cod_depositor_comments
'Adding full bibliography for 7057683--7057685.cif.'
_cod_original_formula_sum        'C36 H47 Co N9 O12.50'
_cod_database_code               7057683
_shelx_estimated_absorpt_t_min   0.871
_shelx_estimated_absorpt_t_max   0.990
_shelxl_version_number           2013-4
_shelx_res_checksum              95940