data_0-TOPOS_NURAMH02_3,4C4
_database_code_CSD                  NURAMH02
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        3,4C4
_chemical_name_systematic
;
5-Nitropyrimidine-2,4(1H,3H)-dione monohydrate. 
;
_chemical_formula_sum               'Ti0 Sc0'
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2012
_citation_journal_volume            12
_citation_page_first                5002
_citation_special_details
;
Experiment details: polymorph 1. Experiment details: twin. File: sear
ch24.cif. 
CENTAT: none
SIMPLIG: Sc=H2O Ti=C4H3N3O4| 
;
loop_
_publ_author_name
'Okoth M.O.'
'Vrcelj R.M.'
'Pitak M.B.'
'Sheen D.B.'
'Sherwood J.N.'
_cell_length_a                      5.0642
_cell_length_b                      21.9255
_cell_length_c                      6.1176
_cell_angle_alpha                   90
_cell_angle_beta                    113.108
_cell_angle_gamma                   90
_cell_volume                        624.7685
_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 0.22589 0.60575 0.12041 1.0000
Ti1 Ti 4 0.21527 0.63026 0.61307 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 Ti1 5.8158 1 0 0 0 3 1 1 1 v 4
Sc1 Ti1 4.8628 1 0 0 0 1 -1 0 -1 v 4
Sc1 Ti1 4.7564 1 0 0 0 1 1 0 0 v 4
Ti1 Ti1 6.0769 1 0 0 0 3 0 1 1 v 2
#End of data_0-TOPOS_NURAMH02_3,4C4