data_0-TOPOS_TOJDAZ_sqc23
_database_code_CSD                  TOJDAZ
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc23
_chemical_name_systematic
;
N,N'-hexane-1,6-diylbis(5-amino-1H-1,2,4-triazole-1-carboxamide) unkn
ownsolvate. 
;
_chemical_formula_sum               ZA0
_citation_journal_abbrev            Nat.Commun.
_citation_year                      2014
_citation_journal_volume            5
_citation_page_first                4142
_citation_special_details
;
Experiment details: The SQUEEZE/PLATON program has been used to model
 some disorder.. File: search24.cif. 
CENTAT: Sc1
SIMPLIG: ZA=Sc
S
IMPPAR: METH=Stand; INTRA=V| 
;
loop_
_publ_author_name
'Barboiu M.'
'Yann LE DUC'
'Gilles A.'
'Cazade P.-A.'
'Michau M.'
'Legrand Y.M.'
'Van DER LEEA.'
'Coasne B.'
'Parvizi P.'
'Joshua POST'
'Fyles T.'
_cell_length_a                      8.471
_cell_length_b                      17.5787
_cell_length_c                      13.5329
_cell_angle_alpha                   90
_cell_angle_beta                    95.834
_cell_angle_gamma                   90
_cell_volume                        2004.735
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'I 2/a'
_symmetry_Int_Tables_number         15
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,y,-z
3 -x,-y,-z
4 1/2+x,-y,z
5 1/2+x,1/2+y,1/2+z
6 -x,1/2+y,1/2-z
7 1/2-x,1/2-y,1/2-z
8 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
ZA1 ZA 4 0.00000 0.00000 0.50000 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
ZA1 ZA1 4.2355 1 0 0 0 2 -1 0 1 v 4
ZA1 ZA1 8.4710 1 0 0 0 1 1 0 0 v 4
ZA1 ZA1 12.1162 1 0 0 0 5 -1 0 0 v 4
#End of data_0-TOPOS_TOJDAZ_sqc23