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_7061537
_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 Co N8 O4 S2'
_chemical_formula_sum            'C26 H28 Co N8 O4 S2'
_chemical_formula_weight         639.61
_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
;
2019-08-07 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
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_cell_length_c                   15.7440(13)
_cell_measurement_reflns_used    2926
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.56
_cell_volume                     2931.0(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_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_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 0.992
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_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_min         2.561
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_T_max  0.7461
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
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_exptl_crystal_description       prism
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.1307
_refine_ls_R_factor_gt           0.0625
_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^)+(0.0777P)^2^+2.2019P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1919
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_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
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061537
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              39827