Triazolopyrimidine Compounds Containing First-Row Transition Metals and their Activity against the Neglected Infectious Chagas Disease and Leishmaniasis
Ana B. Caballero; Antonio Rodríguez Diéguez; Miguel Quirós; Juan M. Salas; Óscar Huertas; Inmaculada Ramírez Macías; Francisco Olmo; Clotilde Marín; Guillermo Chaves-Lemaur; Ramón Gutiérrez Sánchez; Manuel Sánchez-Moreno; European Journal of Medicinal Chemistry 85 (2014) 526–534; doi:10.1016/j.ejmech.2014.08.26

data_3000019
_publ_section_title
;
 Triazolopyrimidine Compounds Containing First-Row Transition Metals and
 their Activity against the Neglected Infectious Chagas Disease and
 Leishmaniasis
;
_journal_name_full               'European Journal of Medicinal Chemistry'
_journal_page_first              526
_journal_page_last               534
_journal_paper_doi               10.1016/j.ejmech.2014.08.26
_journal_volume                  85
_journal_year                    2014
_chemical_formula_moiety
'C14 H24 Fe N8 O4 2+, 2(C7 H8 N4), 2(Cl O4 1-), 2(H2 O)'
_chemical_formula_sum            'C28 H44 Cl2 Fe N16 O14'
_chemical_formula_weight         955.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.748(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.8776(11)
_cell_length_b                   8.5567(6)
_cell_length_c                   17.6690(13)
_cell_measurement_reflns_used    4487
_cell_measurement_temperature    570(2)
_cell_measurement_theta_max      26.44
_cell_measurement_theta_min      2.48
_cell_volume                     2089.2(3)
_computing_cell_refinement       'Bruker smart'
_computing_data_collection       'Bruker smart'
_computing_data_reduction        'Bruker smart'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      570(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Axs APEX automatic diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10797
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS (Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0370
_refine_ls_shift/su_max          0.069
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0620P)^2^+0.5365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1090
_reflns_number_gt                3213
_reflns_number_total             3663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Compound2.cif
_cod_data_source_block           an486
_cod_depositor_comments
;
 Changed the '_[local]_cod_data_source_file' and '_[local]_cod_data_source_block'
 data names to '_cod_data_source_file' and '_cod_data_source_block'.

 Antanas Vaitkus,
 2020-04-18

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

 Releasing structure 3000019 into public domain as published material.
;
_cod_database_code               3000019
_cod_database_fobs_code          3000019