Zinc 1,2,4-triazolo[1,5-a]pyrimidine Complexes: Synthesis, Structural Characterization and their Effect Against Chagas Disease.
José Manuel Méndez-Arriaga; Erika Rubio-Mirallas; Miguel Quirós; Manuel Sánchez-Moreno; Medicinal chemistry (Shariqah (United Arab Emirates)) 18 (2022) 444–451; doi:10.2174/1573406417666210812162500

data_3000196
_publ_section_title
;
 Zinc 1,2,4-triazolo[1,5-a]pyrimidine Complexes: Synthesis, Structural
 Characterization and their Effect Against Chagas Disease.
;
_journal_issue                   4
_journal_name_full
'Medicinal chemistry (Shariqah (United Arab Emirates))'
_journal_page_first              444
_journal_page_last               451
_journal_paper_doi               10.2174/1573406417666210812162500
_journal_volume                  18
_journal_year                    2022
_chemical_formula_moiety         'C5 H15 N5 O5 Zn 2+, C5 H5 N5, O4 S 2-'
_chemical_formula_sum            'C10 H20 N10 O9 S Zn'
_chemical_formula_weight         521.79
_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-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 91.352(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5409(3)
_cell_length_b                   21.4401(8)
_cell_length_c                   11.7364(5)
_cell_measurement_reflns_used    9967
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.57
_cell_volume                     1896.99(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17533
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.760
_diffrn_reflns_theta_min         2.574
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6415
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/3 (Bruker 2014)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4886
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0294
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1078
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4340
_reflns_number_total             4886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn7atpso4_x.cif
_cod_data_source_block           zn7atpso4
_cod_original_cell_volume        1896.98(13)
_cod_database_code               3000196
_cod_database_fobs_code          3000196
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.777
_shelx_estimated_absorpt_t_max   0.843