data_0-TOPOS_FOBJAJ_sqc516
_database_code_CSD                  FOBJAJ
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc516
_chemical_name_systematic
;
catena-(2-(1H-Imidazol-2-yl)-1H-imidazol-3-ium(\m~4~-naphthalene-1,4-
dicarboxylato)-(\m~2~-naphthalene-1,4-dicarboxylato)-aqua-lanthanum m
onohydrate). 
;
_chemical_formula_sum               'Ti0 La0'
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2014
_citation_journal_volume            14
_citation_page_first                1684
_citation_special_details
;
File: search24.cif. 
CENTAT: La1
SIMPLIG: Sc=H2O Ti=C12H6O4 V=C6H7N
4| 
;
loop_
_publ_author_name
'Ying-Bing LU'
'Fang-Mei JIAN'
'Shuang JIN'
'Jun-Wei ZHAO'
'Yong-Rong XIE'
'Guo-Tian LUO'
_cell_length_a                      11.1578
_cell_length_b                      15.5651
_cell_length_c                      16.1486
_cell_angle_alpha                   90
_cell_angle_beta                    103.75
_cell_angle_gamma                   90
_cell_volume                        2724.191
_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
La1 La 4 0.68521 0.48300 0.03989 1.0000
Ti1 Ti 4 0.47991 0.23206 0.20864 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
La1 Ti1 5.5585 1 0 0 0 1 0 0 0 v 4
La1 Ti1 6.2025 1 0 0 0 2 1 0 0 v 4
La1 Ti1 6.2644 1 0 0 0 4 0 0 -1 v 4
La1 Ti1 5.9713 1 0 0 0 3 1 1 0 v 4
La1 La1 11.5457 1 0 0 0 2 2 0 0 v 4
#End of data_0-TOPOS_FOBJAJ_sqc516