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#$Date: 2025-03-18 11:34:44 +0200 (Tue, 18 Mar 2025) $
#$Revision: 298487 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570657.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570657
loop_
_publ_author_name
'Ortín-Rubio, Borja'
'Rostoll-Berenguer, Jaume'
'Vila, Carlos'
'Proserpio, Davide M.'
'Guillerm, Vincent'
'Juanhuix, Judith'
'Imaz, Inhar'
'Maspoch, Daniel'
_publ_section_title
;
 Net-clipping as a top-down approach for the prediction of topologies of
 MOFs built from reduced-symmetry linkers.
;
_journal_issue                   45
_journal_name_full               'Chemical science'
_journal_page_first              12984
_journal_page_last               12994
_journal_paper_doi               10.1039/d3sc04406h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_structural     icn4
_chemical_formula_sum            S
_space_group_IT_number           155
_space_group_name_Hall           'R 3 2"'
_space_group_name_H-M_alt        'R 3 2 :H'
_symmetry_Int_Tables_number      155
_symmetry_space_group_name_H-M   'R 3 2 :H'
_audit_creation_date             2023-08-20
_audit_creation_method           ToposPro
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   4.2493
_cell_length_b                   4.2493
_cell_length_c                   1.73409
_cell_volume                     27.117
_refine_ls_R_factor_all          0
_cod_data_source_file            d3sc04406h1.cif
_cod_data_source_block           4-TOPOS_icn4
_cod_original_cell_volume        27.11671
_cod_original_sg_symbol_H-M      'R 3 2'
_cod_database_code               1570657
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 x-y,-y,-z
5 -x,-x+y,-z
6 y,x,-z
7 2/3+x,1/3+y,1/3+z
8 1/3+x,2/3+y,2/3+z
9 2/3-y,1/3+x-y,1/3+z
10 1/3-y,2/3+x-y,2/3+z
11 2/3-x+y,1/3-x,1/3+z
12 1/3-x+y,2/3-x,2/3+z
13 2/3+x-y,1/3-y,1/3-z
14 1/3+x-y,2/3-y,2/3-z
15 2/3-x,1/3-x+y,1/3-z
16 1/3-x,2/3-x+y,2/3-z
17 2/3+y,1/3+x,1/3-z
18 1/3+y,2/3+x,2/3-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
S1 S 9 0.00000 0.44445 0.00000 1.0000
S2 S 9 0.77682 0.00000 0.00000 1.0000
loop_
_topol_atom.id
_topol_atom.node_id
_topol_atom.atom_label
_topol_atom.element_symbol
1 1 S1 S
2 2 S2 S
loop_
_topol_node.id
_topol_node.label
1 S1
2 S2
loop_
_topol_link.node_id_1
_topol_link.node_id_2
_topol_link.distance
_topol_link.symop_id_1
_topol_link.translation_1_x
_topol_link.translation_1_y
_topol_link.translation_1_z
_topol_link.symop_id_2
_topol_link.translation_2_x
_topol_link.translation_2_y
_topol_link.translation_2_z
_topol_link.type
_topol_link.multiplicity
_topol_link.voronoi_solid_angle
1 1 1.0015 1 0 0 0 10 0 0 -1 v 9 0.00
1 2 1.0014 1 0 0 0 11 0 1 0 v 18 0.00
2 2 0.9957 1 0 0 0 9 0 -1 0 v 9 0.00
_cod_structure_determination_method theoretical
