Complexation of drug amifampridine with Cu(II), Zn(II) and Cd(II) ions, and its dimerization with the magic of Mn(II) salts. Potential anti-COVID-19 and anticancer activities.
Hajibabaei, Farshid; Movafagh, Samaneh Sanei; Salehzadeh, Sadegh; Gable, Robert William; Dalton transactions (Cambridge, England : 2003) 53 (2024) 1066–1086; doi:10.1039/d3dt03281g

data_7714717
_publ_section_title
;
 Complexation of drug amifampridine with Cu(II), Zn(II) and Cd(II) ions,
 and its dimerization with the magic of Mn(II) salts. Potential
 anti-COVID-19 and anticancer activities.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1066
_journal_page_last               1086
_journal_paper_doi               10.1039/d3dt03281g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'Cl, C10 H13 N6'
_chemical_formula_sum            'C10 H13 Cl N6'
_chemical_formula_weight         252.71
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-28
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-12-17 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.0780(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.29570(10)
_cell_length_b                   7.92630(10)
_cell_length_c                   11.74610(10)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    100.0(4)
_cell_measurement_theta_max      77.2700
_cell_measurement_theta_min      3.6420
_cell_volume                     1127.10(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.120a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     96.00 177.00   0.50    0.09    --  107.75  30.00   0.00  162
  2  \w    102.00 177.00   0.50    0.09    --  107.75  45.00  60.00  150
  3  \w    110.00 176.00   0.50    0.09    --  107.75  30.00 -30.00  132
  4  \w    116.00 168.00   0.50    0.09    --  107.75  77.00 -90.00  104
  5  \w    104.00 129.00   0.50    0.09    --  107.75  30.00-150.00   50
  6  \w    121.00 176.00   0.50    0.09    --  107.75  30.00-180.00  110
  7  \w    139.00 176.00   0.50    0.09    --  107.75  30.00-150.00   74
  8  \w    108.00 161.00   0.50    0.09    --  107.75  15.00 -90.00  106
  9  \w   -123.00 -38.00   0.50    0.05    --  -47.45 -19.00 -30.00  170
 10  \w   -120.00 -94.00   0.50    0.05    --  -47.45-125.00  60.00   52
 11  \w    -37.00 -12.00   0.50    0.09    --  -86.25  30.00 150.00   50
 12  \w    -65.00 -13.00   0.50    0.09    --  -86.25  61.00 -30.00  104
 13  \w    -57.00 -27.00   0.50    0.05    --  -47.45  57.00  30.00   60
 14  \w    -21.00  22.00   0.50    0.05    --  -47.45  57.00  30.00   86
 15  \w    -61.00  22.00   0.50    0.05    --  -47.45  57.00 150.00  166
 16  \w    -32.00  26.00   0.50    0.05    --  -47.45  38.00 -90.00  116
 17  \w     38.00  99.00   0.50    0.09    --  107.75 -77.00 120.00  122
 18  \w     35.00  70.00   0.50    0.09    --  107.75 -77.00 150.00   70
 19  \w     39.00  89.00   0.50    0.09    --  107.75 -77.00 -30.00  100
 20  \w     38.00  67.00   0.50    0.09    --  107.75 -77.00-120.00   58
 21  \w     73.00  99.00   0.50    0.09    --  107.75 -77.00-120.00   52
 22  \w     65.00 100.00   0.50    0.09    --  107.75 -77.00 -90.00   70
 23  \w     43.00  70.00   0.50    0.09    --  107.75 -61.00-120.00   54
 24  \w     39.00  68.00   0.50    0.09    --  107.75 -61.00-180.00   58
 25  \w     38.00  71.00   0.50    0.09    --  107.75 -61.00 -90.00   66
 26  \w     38.00  64.00   0.50    0.09    --  107.75 -61.00 -30.00   52
 27  \w     35.00  71.00   0.50    0.09    --  107.75 -61.00  60.00   72
 28  \w     36.00  67.00   0.50    0.09    --  107.75 -61.00   0.00   62
 29  \w     72.00 103.00   0.50    0.09    --  107.75 -94.00 -60.00   62
 30  \w     43.00  77.00   0.50    0.09    --  107.75-125.00-150.00   68
 31  \w     41.00  82.00   0.50    0.05    --   47.45-125.00-120.00   82
 32  \w     87.00 112.00   0.50    0.09    --  107.75-125.00-150.00   50
 33  \w     49.00 110.00   0.50    0.09    --  107.75-125.00  60.00  122
 34  \w     63.00 112.00   0.50    0.09    --  107.75-125.00 120.00   98
 35  \w     70.00 112.00   0.50    0.09    --  107.75-125.00 150.00   84
 36  \w     36.00  66.00   0.50    0.09    --  107.75-125.00 150.00   60
 37  \w     69.00 106.00   0.50    0.09    --  107.75 -94.00 -30.00   74
 38  \w     37.00  65.00   0.50    0.09    --  107.75 -94.00-120.00   56
 39  \w     53.00 104.00   0.50    0.09    --  107.75 -94.00-150.00  102
 40  \w     69.00 105.00   0.50    0.09    --  107.75 -94.00-180.00   72
 41  \w     71.00 105.00   0.50    0.09    --  107.75 -94.00-120.00   68
 42  \w     44.00  69.00   0.50    0.09    --  107.75 -94.00 -90.00   50
 43  \w     35.00 106.00   0.50    0.09    --  107.75 -94.00  60.00  142
 44  \w     80.00 105.00   0.50    0.09    --  107.75 -94.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0233941000
_diffrn_orient_matrix_UB_12      0.0127146000
_diffrn_orient_matrix_UB_13      0.1243282000
_diffrn_orient_matrix_UB_21      -0.0378076000
_diffrn_orient_matrix_UB_22      -0.1856062000
_diffrn_orient_matrix_UB_23      -0.0058113000
_diffrn_orient_matrix_UB_31      0.1192376000
_diffrn_orient_matrix_UB_32      -0.0562619000
_diffrn_orient_matrix_UB_33      0.0475016000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14509
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.563
_diffrn_reflns_theta_min         3.651
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.905
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method
'grown vapour diffusion of diethyl ether into methanol/acetonitrile'
_exptl_crystal_size_max          0.348
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0408P)^2^+0.4950P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0801
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2277
_reflns_number_total             2376
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03281g2.cif
_cod_data_source_block           rwg2021nov_p4gau
_cod_depositor_comments
'Adding full bibliography for 7714716--7714722.cif.'
_cod_database_code               7714717
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H13 Cl N6'
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.430
_olex2_refinement_description
;
;
_shelx_res_checksum              78500
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_original_sample_id P4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.839