data_0-TOPOS_QIMKIG02_cem
_database_code_CSD                  QIMKIG02
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        cem
_chemical_name_systematic
;
1-(ammoniomethyl)cyclohexaneacetate. 
;
_chemical_formula_sum               Sc0
_citation_journal_abbrev            'ACTA CRYSTALLOGR.,SECT.C:CRYST.STRUCT.COMMUN.'
_citation_year                      2008
_citation_journal_volume            64
_citation_page_first                o105
_citation_special_details
;
Experiment details: polymorph IV (beta polymorph)antiepileptic drug; 
used in treatment of neuropathic painpossible phase transitions occur
 at temperatures between 358 and 368 K inboth the beta and the gamma 
polymorphs. File: search24.cif. 
CENTAT: none
SIMPLIG: Sc=C9H17NO2|
 
;
loop_
_publ_author_name
'Reece H.A.'
'Levendis D.C.'
_cell_length_a                      14.5376
_cell_length_b                      6.6329
_cell_length_c                      9.8343
_cell_angle_alpha                   90
_cell_angle_beta                    105.922
_cell_angle_gamma                   90
_cell_volume                        911.9066
_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 0.21847 0.06873 0.50128 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 6.6329 1 0 0 0 1 0 1 0 v 4
Sc1 Sc1 7.6519 1 0 0 0 2 0 0 0 v 4
Sc1 Sc1 6.4105 1 0 0 0 3 0 0 1 v 2
#End of data_0-TOPOS_QIMKIG02_cem