High antiparasitic activity of silver complexes of 5,7-dimethyl-1,2,4-triazolo[1,5 a]pyrimidine.
Esteban-Parra, Ginés M; Méndez-Arriaga, José M; Rodríguez-Diéguez, Antonio; Quirós, Miguel; Salas, Juan M; Sánchez-Moreno, Manuel; Journal of inorganic biochemistry 201 (2019) 110810–; doi:10.1016/j.jinorgbio.2019.110810

data_3000218
_publ_section_title
;
 High antiparasitic activity of silver complexes of
 5,7-dimethyl-1,2,4-triazolo[1,5 a]pyrimidine.
;
_journal_name_full               'Journal of inorganic biochemistry'
_journal_page_first              110810
_journal_paper_doi               10.1016/j.jinorgbio.2019.110810
_journal_volume                  201
_journal_year                    2019
_chemical_formula_moiety
'C14 H16 Ag2 B2 F8 N8, 2(C21 H24 Ag2 N12 +2), 4(B F4 -), 2(H2 O)'
_chemical_formula_sum            'C56 H68 Ag6 B6 F24 N32 O2'
_chemical_formula_weight         2389.50
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 100.9670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.0038(3)
_cell_length_b                   27.5554(8)
_cell_length_c                   12.8479(4)
_cell_measurement_reflns_used    25609
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.187
_cell_measurement_theta_min      3.207
_cell_volume                     4172.1(2)
_computing_cell_refinement       'Bruker ApexII'
_computing_data_collection       'Bruker ApexII'
_computing_data_reduction        'Bruker ApexII'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33862
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        61.200
_diffrn_reflns_theta_max         73.254
_diffrn_reflns_theta_min         3.207
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    12.110
_exptl_absorpt_correction_T_max  0.7526
_exptl_absorpt_correction_T_min  0.2929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.902
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.223
_refine_diff_density_min         -1.401
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       0.00065(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         6943
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0615
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1670
_refine_ls_wR_factor_ref         0.1766
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5943
_reflns_number_total             6943
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            agbf4_a.cif
_cod_data_source_block           agbf4_a
_cod_depositor_comments
'Releasing structure 3000218 into public domain as published material.'
_cod_database_code               3000218
_cod_database_fobs_code          3000218
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.159
_shelx_estimated_absorpt_t_max   0.444
_shelx_res_checksum              80296