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_7061539
_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         'C108 H88 Mn3 N24 O14 S6'
_chemical_formula_sum            'C108 H88 Mn3 N24 O14 S6'
_chemical_formula_weight         2303.20
_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   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-08-07 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
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_cell_angle_gamma                90
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_cell_measurement_theta_min      2.81
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_exptl_absorpt_coefficient_mu    0.552
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_exptl_absorpt_correction_type   multi-scan
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_refine_ls_restrained_S_all      1.022
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_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0414P)^2^+6.9679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1045
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_reflns_number_gt                13949
_reflns_number_total             19270
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        10480.9(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7061539
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              69497