data_0-TOPOS_ALATIN_ose;7/3/o5;sqc59
_database_code_CSD                  ALATIN
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        ose;7/3/o5;sqc59
_chemical_name_systematic
;
DL-Allantoin. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.'
_citation_year                      1965
_citation_journal_volume            19
_citation_page_first                726
_citation_special_details
;
Experiment details: The study was carried out at room temperature,in 
the range 283-303K. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C
4H6N4O3| 
;
loop_
_publ_author_name
'Mootz D.'
_cell_length_a                      8.024
_cell_length_b                      5.153
_cell_length_c                      14.797
_cell_angle_alpha                   90
_cell_angle_beta                    93.02
_cell_angle_gamma                   90
_cell_volume                        610.9718
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21/c'
_symmetry_Int_Tables_number         14
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sc1 Sc 4 0.20443 0.33687 0.16940 1.0000
loop_
_topol_link.node_label_1
_topol_link.node_label_2
_topol_link.distance
_topol_link.site_symmetry_symop_1
_topol_link.site_symmetry_translation_1_x
_topol_link.site_symmetry_translation_1_y
_topol_link.site_symmetry_translation_1_z
_topol_link.site_symmetry_symop_2
_topol_link.site_symmetry_translation_2_x
_topol_link.site_symmetry_translation_2_y
_topol_link.site_symmetry_translation_2_z
_topol_link.type
_topol_link.multiplicity
Sc1 Sc1 5.1530 1 0 0 0 1 0 1 0 v 4
Sc1 Sc1 5.7996 1 0 0 0 2 1 -1 0 v 4
Sc1 Sc1 4.8903 1 0 0 0 2 0 -1 0 v 4
Sc1 Sc1 6.7982 1 0 0 0 3 0 0 0 v 2
#End of data_0-TOPOS_ALATIN_ose;7/3/o5;sqc59