data_0-TOPOS_QOYJOD08_(3,6)(1,2)
_database_code_CSD                  QOYJOD08
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        (3,6)(1,2)
_chemical_name_systematic
;
5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            J.PHYS.CHEM.A
_citation_year                      2006
_citation_journal_volume            110
_citation_page_first                9816
_citation_special_details
;
Experiment details: explosivealpha polymorph. File: search24.cif. 
C
ENTAT: none
SIMPLIG: Sc=C2H2N4O3| 
;
loop_
_publ_author_name
'Hiyoshi R.I.'
'Kohno Y.'
'Takahashi O.'
'Nakamura J.'
'Yamaguchi Y.'
'Matsumoto S.'
'Azuma N.'
'Ueda K.'
_cell_length_a                      5.1343
_cell_length_b                      10.338
_cell_length_c                      18.023
_cell_angle_alpha                   106.577
_cell_angle_beta                    97.61
_cell_angle_gamma                   90.3
_cell_volume                        907.864
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P -1'
_symmetry_Int_Tables_number         2
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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 2 0.96923 0.58445 0.62243 1.0000
Sc3 Sc 2 0.65058 0.09287 0.62697 1.0000
Sc4 Sc 2 0.34101 0.46432 0.87519 1.0000
Sc2 Sc 2 0.04012 0.96491 0.87538 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 5.1343 1 0 0 0 1 1 0 0 v 2
Sc1 Sc3 7.5750 1 0 0 0 2 1 0 1 v 2
Sc1 Sc3 7.5863 1 0 0 0 2 2 0 1 v 2
Sc3 Sc3 5.1343 1 0 0 0 1 -1 0 0 v 2
Sc4 Sc2 7.5988 1 0 0 0 2 1 1 2 v 2
Sc4 Sc2 7.5729 1 0 0 0 2 0 1 2 v 2
Sc4 Sc4 5.1343 1 0 0 0 1 1 0 0 v 2
Sc2 Sc2 5.1343 1 0 0 0 1 -1 0 0 v 2
#End of data_0-TOPOS_QOYJOD08_(3,6)(1,2)