data_3000339
loop_
_publ_author_name
'Rakovský, Erik'
'Pateda, Yogeswara Rao'
'Chrappová, Jana'
_journal_name_full               'To be published in Crystallography Reports'
_chemical_formula_sum            'C6 H16 N2 O9 Zn'
_chemical_name_systematic
;
ammonium diaqua-N-carboxyethylasparthato zincate monohydrate
;
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   7.7901(4)
_cell_length_b                   11.2368(4)
_cell_length_c                   13.2048(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1155.89(8)
_diffrn_ambient_temperature      120.15
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.0650
_refine_ls_R_factor_all          0.0118
_refine_ls_R_factor_gt           0.0116
_refine_ls_wR_factor_gt          0.0308
_refine_ls_wR_factor_ref         0.0308
_cod_database_code               3000339
_cod_hold_until_date             2023-01-15
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
