data_3000019
loop_
_publ_author_name
'Ana B. Caballero'
'Miguel Quir\'os'
'Juan M. Salas'
'\'Oscar Huertas'
'Inmaculada Ram\'irez Mac\'ias'
'Francisco Olmo'
'Clotilde Mar\'in'
'Ram\'on Guti\'errez S\'anchez'
'Manuel S\'anchez-Moreno'
_publ_section_title
;
 Triazolopyrimidine Compounds Containing First-Row Transition Metals.
 Towards the Next Generation of Drugs for the Neglected Infectious
 Leishmaniasis Chagas Disease
;
_journal_name_full
'To be published in Journal of Organic Chemistry'
_chemical_formula_sum            'C28 H44 Cl2 Fe N16 O14'
_chemical_name_systematic
;
 ?
;
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.748(1)
_cell_angle_gamma                90.00
_cell_length_a                   14.8776(11)
_cell_length_b                   8.5567(6)
_cell_length_c                   17.6690(13)
_cell_measurement_temperature    570(2)
_cell_volume                     2089.2(3)
_diffrn_ambient_temperature      570(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1090
_cod_hold_until_date             2014-03-22
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?