data_0-TOPOS_ICYTIN_tfo;sqc74
_database_code_CSD                  ICYTIN
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        tfo;sqc74
_chemical_name_systematic
;
Isocytosine. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.'
_citation_year                      1965
_citation_journal_volume            19
_citation_page_first                797
_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
4H5N3O| 
;
loop_
_publ_author_name
'Sharma B.D.'
'Mcconnell J.F.'
_cell_length_a                      8.745
_cell_length_b                      11.412
_cell_length_c                      10.441
_cell_angle_alpha                   90
_cell_angle_beta                    94.78
_cell_angle_gamma                   90
_cell_volume                        1038.366
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 21/n'
_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 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+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 0.63088 0.78332 0.45333 1.0000
Sc2 Sc 4 0.28223 0.46385 0.33886 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 7.1243 1 0 0 0 4 0 1 -1 v 4
Sc1 Sc2 6.5194 1 0 0 0 2 1 0 0 v 4
Sc1 Sc2 4.8382 1 0 0 0 1 0 0 0 v 4
Sc2 Sc2 6.2561 1 0 0 0 3 0 1 1 v 2
#End of data_0-TOPOS_ICYTIN_tfo;sqc74