Ternary Co(II), Ni(II) and Cu(II) complexes containing dipyridophenazine and saccharin: Structures, reactivity, binding interactions with biomolecules and DNA damage activity
Kumar, Priyaranjan; Butcher, Ray J.; Patra, Ashis K.; Inorganica Chimica Acta 506 (2020) 119532–; doi:10.1016/j.ica.2020.119532

data_1565030
_publ_section_title
;
 Ternary Co(II), Ni(II) and Cu(II) complexes containing dipyridophenazine
 and saccharin: Structures, reactivity, binding interactions with
 biomolecules and DNA damage activity
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119532
_journal_paper_doi               10.1016/j.ica.2020.119532
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety
;
C43 H26 N9 Ni O4 S, C32 H22 N6 Ni O8 S2, C7 N O3 S, 1.2(C H2 Cl2)
;
_chemical_formula_sum            'C83.2 H50.4 Cl2.4 N16 Ni2 O15 S4'
_chemical_formula_weight         1844.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.870(7)
_cell_angle_beta                 110.869(7)
_cell_angle_gamma                99.906(8)
_cell_formula_units_Z            2
_cell_length_a                   14.693(6)
_cell_length_b                   17.490(6)
_cell_length_c                   19.624(7)
_cell_measurement_reflns_used    2002
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.58
_cell_measurement_theta_min      2.22
_cell_volume                     4356(3)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.1653
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22946
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.252
_diffrn_reflns_theta_min         1.259
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green-brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_description       block
_exptl_crystal_F_000             1885
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1139
_refine_ls_number_reflns         15435
_refine_ls_number_restraints     1302
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0969
_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^)+(0.1373P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2355
_refine_ls_wR_factor_ref         0.2922
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7573
_reflns_number_total             15435
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-506-119532.cif
_cod_data_source_block           5
_cod_original_formula_sum        'C83.20 H50.40 Cl2.40 N16 Ni2 O15 S4'
_cod_database_code               1565030
_shelx_shelxl_version_number     2014/7