data_0-TOPOS_ROKBOI_2,4C3
_database_code_CSD                  ROKBOI
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        2,4C3
_chemical_name_systematic
;
L-Valine nitrate. 
;
_chemical_formula_sum               'Ti0 Sc0'
_citation_journal_abbrev            Z.KRISTALLOGR.
_citation_year                      1997
_citation_journal_volume            212
_citation_page_first                313
_citation_special_details
;
Experiment details: phase I polymorph. Experiment details: The study 
was carried out at room temperature,in the range 283-303K. Citation d
etails: is a racemate of this entry. File: search24.cif. 
CENTAT: no
ne
SIMPLIG: Sc=C5H12NO2 Ti=NO3| 
;
loop_
_publ_author_name
'Srinivasan N.'
'Rajaram R.K.'
'Jeba RAJD.D.'
_cell_length_a                      5.6349
_cell_length_b                      18.4781
_cell_length_c                      8.5044
_cell_angle_alpha                   90
_cell_angle_beta                    98.2079
_cell_angle_gamma                   90
_cell_volume                        876.4267
_cell_formula_units_Z               4
_symmetry_space_group_name_H-M      'P 21'
_symmetry_Int_Tables_number         4
_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,-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 0.90844 0.32216 0.69796 1.0000
Sc2 Sc 2 0.45047 0.07500 0.82671 1.0000
Ti1 Ti 2 0.33894 0.27262 0.31270 1.0000
Ti2 Ti 2 0.06136 0.11962 0.24230 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 4.3439 1 0 0 0 1 0 0 0 v 2
Sc1 Sc2 5.4334 1 0 0 0 1 0 0 0 v 2
Sc1 Sc2 5.5163 1 0 0 0 1 1 0 0 v 2
Sc1 Ti1 4.4415 1 0 0 0 1 1 0 0 v 2
Sc2 Ti2 4.6419 1 0 0 0 1 1 0 1 v 2
Sc2 Ti2 4.4935 1 0 0 0 1 0 0 1 v 2
#End of data_0-TOPOS_ROKBOI_2,4C3