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_7714719
_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 O4, C10 H13 N6'
_chemical_formula_sum            'C10 H13 Cl N6 O4'
_chemical_formula_weight         316.71
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-14
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-01 deposited with the CCDC.	2023-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.108(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.0259(7)
_cell_length_b                   9.9993(6)
_cell_length_c                   12.2385(9)
_cell_measurement_reflns_used    2971
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30.3360
_cell_measurement_theta_min      2.6440
_cell_volume                     1308.61(16)
_computing_cell_refinement       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.70a (Rigaku OD, 2022)'
_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  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.697
_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    -36.00 -10.00   0.50   15.92    --    6.73 -19.00  30.00   52
  2  \w     -6.00  80.00   0.50   15.92    --    6.73  38.00-150.00  172
  3  \w    -10.00  15.00   0.50   15.92    --    6.73 -99.00  60.00   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      0.0583045000
_diffrn_orient_matrix_UB_12      0.0297767000
_diffrn_orient_matrix_UB_13      0.0259797000
_diffrn_orient_matrix_UB_21      0.0052489000
_diffrn_orient_matrix_UB_22      -0.0422651000
_diffrn_orient_matrix_UB_23      0.0474085000
_diffrn_orient_matrix_UB_31      0.0312729000
_diffrn_orient_matrix_UB_32      -0.0484793000
_diffrn_orient_matrix_UB_33      -0.0254972000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.926
_diffrn_reflns_Laue_measured_fraction_max 0.697
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5297
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.697
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.748
_diffrn_reflns_theta_min         2.663
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.70a (Rigaku Oxford Diffraction, 2022)
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            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_recrystallization_method
'grown by slow evaporation from methanol/acetonitrile'
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.054
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3093
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0841P)^2^+0.4136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1488
_refine_ls_wR_factor_ref         0.1672
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2302
_reflns_number_total             3093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt03281g2.cif
_cod_data_source_block           rwg2022_28sm7gau
_cod_depositor_comments
'Adding full bibliography for 7714716--7714722.cif.'
_cod_original_cell_volume        1308.62(16)
_cod_database_code               7714719
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C10 H13 N6 Cl O4'
_chemical_oxdiff_usercomment     P190
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.826
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
2. Restrained distances
 N2-H2A
 0.87 with sigma of 0.005
 N2-H2B
 0.87 with sigma of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C9(H9), C10(H10)
;
_shelx_res_checksum              42857
_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_original_sample_id P190
_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 20.432
_oxdiff_exptl_absorpt_empirical_full_min 0.220