data_0-TOPOS_KIPQIL_sqc2187
_database_code_CSD                  KIPQIL
_audit_creation_date                9/7/2021
_audit_creation_method              ToposPro
_chemical_formula_structural        sqc2187
_chemical_name_systematic
;
catena-[tetrakis(\m~2~-isophthalato)-bis(\m~2~-9-methyladenine)-tetra
-copper(ii)]. 
;
_chemical_formula_sum               'Ti0 Cr0'
_citation_journal_abbrev            'CRYST.GROWTH DES.'
_citation_year                      2013
_citation_journal_volume            13
_citation_page_first                3057
_citation_special_details
;
Experiment details: The structure is disordered.. File: search24.cif.
 
CENTAT: none
SIMPLIG: Sc=C6H4 Ti=C7N6 V=CO Cr=CO2Cu| 
;
loop_
_publ_author_name
'Perez-Yanez S.'
'Beobide G.'
'Castillo O.'
'Cepeda J.'
'Luque A.'
'Roman P.'
_cell_length_a                      16.628
_cell_length_b                      16.628
_cell_length_c                      11.049
_cell_angle_alpha                   90
_cell_angle_beta                    90
_cell_angle_gamma                   90
_cell_volume                        3054.942
_cell_formula_units_Z               8
_symmetry_space_group_name_H-M      'P -4 21 c'
_symmetry_Int_Tables_number         114
_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
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
Cr1 Cr 8 0.75543 0.69252 0.98108 1.0000
Ti1 Ti 8 0.50014 0.68401 0.85534 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
Cr1 Ti1 3.8653 1 0 0 0 8 0 1 2 v 8
Cr1 Cr1 9.2483 1 0 0 0 8 0 2 2 v 8
Cr1 Ti1 4.4687 1 0 0 0 1 0 0 0 v 8
Ti1 Ti1 8.9657 1 0 0 0 7 1 0 1 v 8
#End of data_0-TOPOS_KIPQIL_sqc2187