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_7057685
_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_moiety         'C36 H38 Co N8 O6, C N S, 2(H2 O)'
_chemical_formula_sum            'C37 H42 Co N9 O8 S'
_chemical_formula_weight         831.78
_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-2016/6
_audit_update_record
;
2017-07-24 deposited with the CCDC.
2018-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                77.892(2)
_cell_angle_beta                 80.607(2)
_cell_angle_gamma                70.374(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5420(5)
_cell_length_b                   11.3017(6)
_cell_length_c                   19.6620(10)
_cell_measurement_reflns_used    530
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      1.9
_cell_volume                     1942.83(18)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_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  0.0534
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            59845
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.223
_diffrn_reflns_theta_min         1.940
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADBAS
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       Plate
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.644
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         10480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+4.3561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.2062
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7641
_reflns_number_total             10466
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02235f2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7057683--7057685.cif.'
_cod_database_code               7057685
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              58925