data_0-TOPOS_IRIPII_tfj;sqc976
_database_code_CSD                  IRIPII
_audit_creation_date                12/23/2020
_audit_creation_method              ToposPro
_chemical_formula_structural        tfj;sqc976
_chemical_name_systematic
;
catena-(Piperazinedi-ium tetrakis(\m~3~-phosphito)-tri-zinc). 
;
_chemical_formula_sum               'Ti0 Zn0 V0'
_citation_journal_abbrev            'J.SOLID STATE CHEM.'
_citation_year                      2004
_citation_journal_volume            177
_citation_page_first                80
_citation_special_details
;
Experiment details: One phosphorus atom position is equally disordere
d over two positions.. File: search24.cif. 
CENTAT: Zn1 Zn2 Zn3
SIM
PLIG: Sc=C4H12N2 Ti=HO3P V=O3P2| 
;
loop_
_publ_author_name
'Lei WANG'
'Zhan SHI'
'Wensheng FU'
'Guanghua LI'
'Dong ZHANG'
'Wenjun DONG'
'Zhimin DAI'
'Xiaobo CHEN'
'Shouhua FENG'
_cell_length_a                      9.9512
_cell_length_b                      10.1508
_cell_length_c                      17.8105
_cell_angle_alpha                   90
_cell_angle_beta                    95.651
_cell_angle_gamma                   90
_cell_volume                        1790.342
_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
V1 V 4 0.94024 0.81969 0.44029 1.0000
Zn1 Zn 4 0.78031 0.29099 0.13724 1.0000
Ti1 Ti 4 0.76818 0.56701 0.20863 1.0000
Ti3 Ti 4 0.76274 0.99093 0.17873 1.0000
Zn3 Zn 4 0.75539 0.76048 0.06087 1.0000
Zn2 Zn 4 0.70096 0.80208 0.31338 1.0000
Ti2 Ti 4 0.50030 0.79134 0.43341 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 Zn1 3.2374 1 0 0 0 2 2 0 0 v 4
V1 Zn3 3.0718 1 0 0 0 4 0 1 0 v 4
V1 Zn2 3.1227 1 0 0 0 1 0 0 0 v 4
Zn1 Ti2 2.9477 1 0 0 0 2 1 -1 0 v 4
Zn1 Ti3 3.1431 1 0 0 0 1 0 -1 0 v 4
Zn1 Ti1 3.0841 1 0 0 0 1 0 0 0 v 4
Ti1 Zn2 3.1412 1 0 0 0 1 0 0 0 v 4
Ti1 Zn3 3.2762 1 0 0 0 1 0 0 0 v 4
Ti3 Zn3 3.1390 1 0 0 0 1 0 0 0 v 4
Ti3 Zn2 3.1772 1 0 0 0 1 0 0 0 v 4
Zn3 Ti2 3.2771 1 0 0 0 4 0 1 -1 v 4
Zn2 Ti2 3.0676 1 0 0 0 1 0 0 0 v 4
#End of data_0-TOPOS_IRIPII_tfj;sqc976