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_3000219
_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 N8 2+, 2(Cl O4 -), H2 O'
_chemical_formula_sum            'C14 H18 Ag2 Cl2 N8 O9'
_chemical_formula_weight         729.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.5189(16)
_cell_angle_beta                 105.2550(16)
_cell_angle_gamma                93.1937(17)
_cell_formula_units_Z            2
_cell_length_a                   8.9978(4)
_cell_length_b                   10.8619(5)
_cell_length_c                   12.0576(6)
_cell_measurement_reflns_used    18425
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.722
_cell_measurement_theta_min      2.879
_cell_volume                     1111.09(9)
_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    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruler D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24977
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.749
_diffrn_reflns_theta_min         2.340
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.070
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7116
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.179
_exptl_crystal_description       irregular
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.349
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         5748
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.186
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0300P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0761
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5239
_reflns_number_total             5748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            agperdmtp.cif
_cod_data_source_block           agperdmtp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_secondary' value 'diffmap' was changed to
'difmap'.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 

 Releasing structure 3000219 into public domain as published material.
;
_cod_database_code               3000219
_cod_database_fobs_code          3000219
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.820
_shelx_res_checksum              98961