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_1565028
_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 H24 Cu N9 O3 S, Cl O4, 4(H2 O)'
_chemical_formula_sum            'C43 H32 Cl Cu N9 O11 S'
_chemical_formula_weight         981.82
_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                104.4270(10)
_cell_angle_beta                 110.2250(10)
_cell_angle_gamma                91.926(2)
_cell_formula_units_Z            4
_cell_length_a                   15.0777(7)
_cell_length_b                   15.1926(8)
_cell_length_c                   19.7389(9)
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.37
_cell_volume                     4073.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         2.327
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_description       needle
_exptl_crystal_F_000             2012
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.037
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         20230
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0510
_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^)+(0.0510P)^2^+3.5851P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1252
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13519
_reflns_number_total             20230
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-506-119532.cif
_cod_data_source_block           3
_cod_database_code               1565028
_shelx_shelxl_version_number     2014/7