data_0-TOPOS_DAWQUN_sas;sqc8138;SAS
_database_code_CSD                  DAWQUN
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        sas;sqc8138;SAS
_chemical_name_systematic
;
catena(hexadecakis(Phosphato)-trideca-aluminium-tri-magnesium1,4,8,11
-tetramethyl-1,4,8,11-tetra-azacyclotetradecane clathrate hydrate). 
;
_chemical_formula_sum               'Ti0 Al0'
_citation_journal_abbrev            'J.CHEM.SOC.,DALTON TRANS.'
_citation_year                      1999
_citation_page_first                3909
_citation_special_details
;
Experiment details: Complex polymer shown in paper. Experiment detail
s: The study was carried out at room temperature,in the range 283-303
K. Experiment details: The tetra-azacyclotetradecane is extensively d
isordered. The magnesium hasnot been located and the authors were una
ble to identify the completetemplate molecules.. File: search24.cif. 

CENTAT: Al1 Al2
SIMPLIG: Sc=C108N28 Ti=O4P| 
;
loop_
_publ_author_name
'Patinec V.'
'Wright P.A.'
'Lightfoot P.'
'Aitken R.A.'
'Cox P.A.'
_cell_length_a                      14.322
_cell_length_b                      14.322
_cell_length_c                      10.424
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        2138.167
_cell_formula_units_Z               16
_symmetry_space_group_name_H-M      'P 4/m n c'
_symmetry_Int_Tables_number         128
_refine_ls_R_factor_all             0
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,z
3 1/2+x,1/2-y,1/2-z
4 1/2-x,1/2+y,1/2-z
5 1/2-y,1/2-x,1/2-z
6 1/2+y,1/2+x,1/2-z
7 y,-x,z
8 -y,x,z
9 -x,-y,-z
10 x,y,-z
11 1/2-x,1/2+y,1/2+z
12 1/2+x,1/2-y,1/2+z
13 1/2+y,1/2+x,1/2+z
14 1/2-y,1/2-x,1/2+z
15 -y,x,-z
16 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
Ti2 Ti 8 0.61062 0.88938 0.75000 1.0000
Al2 Al 8 0.39072 0.89072 0.75000 1.0000
Al1 Al 8 0.26889 0.10907 0.00000 1.0000
Ti1 Ti 8 0.26521 0.88595 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
Ti2 Al2 3.1494 1 0 0 0 1 0 0 0 v 16
Al2 Ti1 3.1666 1 0 0 0 1 0 0 1 v 16
Al1 Ti1 3.1960 1 0 0 0 1 0 -1 0 v 8
Al1 Ti1 3.1494 1 0 0 0 8 1 0 0 v 8
Al1 Ti2 3.1257 1 0 0 0 9 1 1 1 v 16
#End of data_0-TOPOS_DAWQUN_sas;sqc8138;SAS