In vitro and In silico anticancer activities of Mn(ii), Co(ii), and Ni(ii) complexes: synthesis, characterization, crystal structures, and DFT studies
Gond, M. K.; Pandey, Shivendra Kumar; Singh, R.; Bharty, Manoj K.; Manna, Partha Pratim; Singh, V. K.; Maiti, B.; Prasad, L. B.; Butcher, R. J.; New Journal of Chemistry 46 (2022) 11056–11070; doi:10.1039/D2NJ00264G

data_7061538
_publ_section_title
;
 &#x000D; In vitro and In silico anticancer activities of Mn(ii), Co(ii),
 and Ni(ii) complexes: synthesis, characterization, crystal structures,
 and DFT studies
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11056
_journal_page_last               11070
_journal_paper_doi               10.1039/D2NJ00264G
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C26 H28 N8 Ni O4 S2'
_chemical_formula_sum            'C26 H28 N8 Ni O4 S2'
_chemical_formula_weight         639.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-08-14 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.865(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.943(2)
_cell_length_b                   8.5434(6)
_cell_length_c                   15.7440(13)
_cell_measurement_reflns_used    2926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.56
_cell_volume                     2931.0(4)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2015a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.984
_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  0.0629
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_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
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_diffrn_reflns_limit_h_min       -36
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_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         2.561
_exptl_absorpt_coefficient_mu    0.851
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red
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_exptl_crystal_description       prism
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.21
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_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0615
_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^)+(0.0714P)^2^+3.2545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1379
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2578
_reflns_number_total             4417
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00264g2.cif
_cod_data_source_block           shelx_CCDC1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061538
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              17407