data_0-TOPOS_NAYZUK_sqc3754
_database_code_CSD                  NAYZUK
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc3754
_chemical_name_systematic
;
catena-[bis(\m~4~-Naphthalene-1,4-dicarboxylato)-bis(\m~2~-hydroxo)-d
i-indiumtetrahydrate]. 
;
_chemical_formula_sum               'In0 Sc0'
_citation_journal_abbrev            'Microporous and Mesoporous Materials'
_citation_year                      2012
_citation_journal_volume            155
_citation_page_first                281
_citation_special_details
;
Experiment details: The SQUEEZE/PLATON program has been used to model
 some disordered watermolecules.. File: search24.cif. 
CENTAT: In1 I
n2
SIMPLIG: Sc=C12H6O4| 
;
loop_
_publ_author_name
'Liping WANG'
'Lirong ZHANG'
'Tianyou SONG'
'Chao LI'
'Jianing XU'
'Li WANG'
_cell_length_a                      21.893
_cell_length_b                      21.893
_cell_length_c                      7.1812
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3441.974
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P 4/n m m'
_symmetry_Int_Tables_number         129
_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,z
3 1/2+x,-y,-z
4 -x,1/2+y,-z
5 -y,-x,-z
6 1/2+y,1/2+x,-z
7 y,1/2-x,z
8 1/2-y,x,z
9 -x,-y,-z
10 1/2+x,1/2+y,-z
11 1/2-x,y,z
12 x,1/2-y,z
13 y,x,z
14 1/2-y,1/2-x,z
15 -y,1/2+x,-z
16 1/2+y,-x,-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 8 0.75000 0.46610 0.16493 1.0000
In2 In 4 0.50000 0.50000 0.50000 1.0000
In1 In 4 0.50000 0.50000 0.00000 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 In1 5.6489 1 0 0 0 1 0 0 0 v 16
Sc1 In2 6.0247 1 0 0 0 1 0 0 0 v 16
In2 In1 3.5906 1 0 0 0 1 0 0 1 v 8
#End of data_0-TOPOS_NAYZUK_sqc3754