data_0-TOPOS_WILGUV_mot;sqc29
_database_code_CSD                  WILGUV
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        mot;sqc29
_chemical_name_systematic
;
catena-[(\m~4~-4,4'-(1,1,1,3,3,3-hexafluoropropane-2,2-diyl)diphthala
to)-bis(\m~2~-1,4-di(pyridin-4-yl)piperazine)-diaqua-di-nickel1,4-di(
pyridin-4-yl)piperazine hydrate]. 
;
_chemical_formula_sum               'Ti0 Ni0'
_citation_journal_abbrev            CRYSTENGCOMM
_citation_year                      2013
_citation_journal_volume            15
_citation_page_first                9798
_citation_special_details
;
Experiment details: C13A,C14A and C13B,C14B disordered over two sites
 with occupancies 0.52:0.48.. File: search24.cif. 
CENTAT: Ni1
SIMP
LIG: Sc=H2O Ti=C19H6O8F6 V=C16H18N4 Cr=C14H16N4| 
;
loop_
_publ_author_name
'Jian-Wen LIN'
'Thanasekaran P.'
'Jing-Shang CHANG'
'Jing-Yun WU'
'Long-Li LAI'
'Kuang-Lieh LU'
_cell_length_a                      24.1322
_cell_length_b                      8.2047
_cell_length_c                      15.471
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3063.219
_cell_formula_units_Z               2
_symmetry_space_group_name_H-M      'P 21 21 2'
_symmetry_Int_Tables_number         18
_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,-z
4 1/2-x,1/2+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
Ni1 Ni 4 0.81435 0.58155 0.97866 1.0000
Ti1 Ti 2 0.00000 0.00000 0.13896 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
Ni1 Ni1 15.4710 1 0 0 0 1 0 0 1 v 4
Ni1 Ti1 6.1651 1 0 0 0 1 1 1 1 v 4
Ti1 Ni1 7.8298 1 0 0 0 4 0 -1 1 v 4
#End of data_0-TOPOS_WILGUV_mot;sqc29