data_3000220
loop_
_publ_author_name
'Gines M. Esteban-Parra'
'Eider San Sebasti\'an'
'Javier Cepeda'
'Cristina S\'anchez-Gonz\'alez'
'Lorenzo Rivas'
'Juan Llopis'
'Pilar Aranda'
'Miguel Quir\'os'
'Antonio Rodr\'iguez-Di\'eguez'
_journal_name_full               'To be published in Dalton Trans.'
_diffrn_ambient_temperature      100(2)
_cell_measurement_temperature    100(2)
_chemical_formula_sum            'C6 H9 N5 O'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_length_a                   14.3058(9)
_cell_length_b                   7.1686(4)
_cell_length_c                   30.771(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3155.6(3)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1099
_refine_ls_goodness_of_fit_ref   1.089
_cod_hold_until_date             2019-12-25
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?