Anti-diabetic and anti-parasitic properties of a family of luminescent zinc coordination compounds based on the 7-amino-5-methyl-1,2,4-triazolo[1,5-a]pyrimidine ligand
Gines M. Esteban-Parra; Eider San Sebastián; Javier Cepeda; Cristina Sánchez-González; Lorenzo Rivas; Juan Llopis; Pilar Aranda; Miguel Quirós; Antonio Rodríguez-Diéguez; Journal of Inorganic Biochemistry 212 (2020) 111235–; doi:10.1016/j.jinorgbio.2020.111235

data_3000222
_publ_section_title
;
 Anti-diabetic and anti-parasitic properties of a family of luminescent
 zinc coordination compounds based on the
 7-amino-5-methyl-1,2,4-triazolo[1,5-a]pyrimidine ligand
;
_journal_name_full               'Journal of Inorganic Biochemistry'
_journal_page_first              111235
_journal_paper_doi               10.1016/j.jinorgbio.2020.111235
_journal_volume                  212
_journal_year                    2020
_chemical_formula_moiety
'C12 H22 N10 O4 Zn 2+, 2(C6 H7 N5), 2(N O3 -), 6(H2 O)'
_chemical_formula_sum            'C24 H48 N22 O16 Zn'
_chemical_formula_weight         966.21
_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   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                80.763(3)
_cell_angle_beta                 82.269(3)
_cell_angle_gamma                77.782(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1837(5)
_cell_length_b                   11.4156(9)
_cell_length_c                   12.8451(10)
_cell_measurement_reflns_used    14246
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.685
_cell_measurement_theta_min      2.611
_cell_volume                     1010.63(13)
_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 0.999
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'Phi and Omega Scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26231
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.770
_diffrn_reflns_theta_min         2.279
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6617
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.352
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5226
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0363
_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^)+(0.0500P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0988
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4556
_reflns_number_total             5226
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zn2l1_a.cif
_cod_data_source_block           zn2l1_a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.5 from 2014-11-21.

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

 Releasing structure 3000222 into public domain as published material.
;
_cod_database_code               3000222
_cod_database_fobs_code          3000222
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.908
_shelx_estimated_absorpt_t_max   0.946
_shelx_res_checksum              99151