data_0-TOPOS_FIFFUX_csq
_database_code_CSD                  FIFFUX
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        csq
_chemical_name_systematic
;
catena-[(\m~8~-4,4',4'',4'''-Pyrene-1,3,6,8-tetrayltetrabenzoato)-bis
(\m~3~-oxo)-bis(\m~2~-oxo)-tetraoxo-tri-zirconium]. 
;
_chemical_formula_sum               'Ti0 V0'
_citation_journal_abbrev            J.AM.CHEM.SOC.
_citation_year                      2013
_citation_journal_volume            135
_citation_page_first                10294
_citation_special_details
;
Experiment details: The structure is disordered.. File: search24.cif.
 
CENTAT: none
SIMPLIG: Sc=C6H4 Ti=C16H6 V=C8O40Zr6| 
;
loop_
_publ_author_name
'Mondloch J.E.'
'Bury W.'
'Fairen-Jimenez D.'
'Kwon S.'
'Demarco E.J.'
'Weston M.H.'
'Sarjeant A.A.'
'Nguyen S.T.'
'Stair P.C.'
'Snurr R.Q.'
'Farha O.K.'
'Hupp J.T.'
_cell_length_a                      39.3875
_cell_length_b                      39.3875
_cell_length_c                      16.4829
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   120
_cell_volume                        22145.28
_cell_formula_units_Z               3
_symmetry_space_group_name_H-M      'P 6/m m m'
_symmetry_Int_Tables_number         191
_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 -y,x-y,z
4 -x+y,-x,z
5 x-y,x,z
6 y,-x+y,z
7 x-y,-y,-z
8 -x,-x+y,-z
9 y,x,-z
10 -y,-x,-z
11 x,x-y,-z
12 -x+y,y,-z
13 -x,-y,-z
14 x,y,-z
15 y,-x+y,-z
16 x-y,x,-z
17 -x+y,-x,-z
18 -y,x-y,-z
19 -x+y,y,z
20 x,x-y,z
21 -y,-x,z
22 y,x,z
23 -x,-x+y,z
24 x-y,-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
V1 V 3 0.50000 0.50000 0.00000 1.0000
Ti1 Ti 6 0.48925 0.24463 0.50000 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
V1 Ti1 12.8459 1 0 0 0 1 0 0 -1 v 24
#End of data_0-TOPOS_FIFFUX_csq