Synthesis and design of manganese and nickel complexes with potential anticancer and antibacterial activities, and antiviral properties for therapeutic applications
Ahmad, Reyaz; Choudhary, Mukesh; New Journal of Chemistry 49 (2025) 12401–12422; doi:10.1039/D5NJ00268K

data_7063857
_publ_section_title
;
 Synthesis and design of manganese and nickel complexes with potential
 anticancer and antibacterial activities, and antiviral properties for
 therapeutic applications
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12401
_journal_page_last               12422
_journal_paper_doi               10.1039/D5NJ00268K
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C26 H21 Mn N4 O4, C3 H7 N O'
_chemical_formula_sum            'C29 H28 Mn N5 O5'
_chemical_formula_weight         581.50
_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_date             2024-07-29
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-08-02 deposited with the CCDC.	2025-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                86.538(3)
_cell_angle_beta                 86.395(3)
_cell_angle_gamma                72.921(3)
_cell_formula_units_Z            2
_cell_length_a                   8.3914(7)
_cell_length_b                   11.9823(9)
_cell_length_c                   13.8050(12)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.65
_cell_volume                     1322.95(19)
_computing_cell_refinement       'APEX4/SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5160
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.814
_diffrn_reflns_theta_min         2.880
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.549
_exptl_absorpt_correction_T_max  0.745262
_exptl_absorpt_correction_T_min  0.547135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5160
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0663P)^2^+1.4406P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1426
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4674
_reflns_number_total             5160
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj00268k2.cif
_cod_data_source_block           shelx
_cod_database_code               7063857
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.963
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5951
 0.4049
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20), C21(H21), C24(H24), C28(H28)
2.b Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,
 H29C)
;
_shelx_res_checksum              81501
_olex2_submission_special_instructions 'No special instructions were received'