#------------------------------------------------------------------------------
#$Date: 2019-11-17 04:03:04 +0100 (Sun 17 de Nov de 2019) $
#$Revision: 228015 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/17/7121782.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_7121782
loop_
_publ_author_name
'Wang, Shi-Qiang'
'Yang, Qing-Yuan'
'Mukherjee, Soumya'
'O'Nolan, Daniel'
'Patyk-Kaźmierczak, Ewa'
'Chen, Kai-Jie'
'Shivanna, Mohana'
'Murray, Claire'
'Tang, Chiu C.'
'Zaworotko, Michael J.'
_publ_section_title
;
 Recyclable switching between nonporous and porous phases of a square
 lattice (sql) topology coordination network.
;
_journal_issue                   51
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7042
_journal_page_last               7045
_journal_paper_doi               10.1039/c8cc03838d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C22 H16 Co N6 S2'
_chemical_formula_weight         487.47
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2018-01-22 deposited with the CCDC.
2018-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9158
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.605016
_cell_length_b                   11.467969
_cell_length_c                   19.683948
_cell_volume                     2841.708
_pd_phase_name                   'CO2 Loaded abc'
_refine_diff_density_max         271.519
_refine_diff_density_min         -49.432
_cod_data_source_file            c8cc03838d2.cif
_cod_data_source_block           sql-1-Co-NCS-3CO2
_cod_depositor_comments
'Adding full bibliography for 7121781--7121783.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7121782
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
N1 N -0.06950 0.25000 0.64750 1.000 Uiso 0.010 8
C2 C -0.03000 0.25000 0.58250 1.000 Uiso 0.010 8
H2A H 0.04285 0.25000 0.57709 1.000 Uiso 0.011 8
C5 C -0.17500 0.25000 0.65357 1.000 Uiso 0.010 8
H5A H -0.20077 0.25000 0.69701 1.000 Uiso 0.011 8
C17 C -0.24300 0.25000 0.59643 1.000 Uiso 0.010 8
H17A H -0.31569 0.25000 0.60244 1.000 Uiso 0.011 8
C15 C -0.20875 0.25000 0.53083 1.000 Uiso 0.010 8
C16 C -0.10100 0.25000 0.52571 1.000 Uiso 0.010 8
H16A H -0.07522 0.25000 0.48227 1.000 Uiso 0.011 8
Co3 Co 0.00000 0.25000 0.75000 1.000 Uiso 0.010 4
N4 N 0.00000 0.42369 0.75000 1.000 Uiso 0.010 4
C6 C 0.06250 0.48619 0.70833 1.000 Uiso 0.010 8
H6A H 0.10497 0.44372 0.68001 1.000 Uiso 0.011 8
C7 C 0.06250 0.61119 0.70833 1.000 Uiso 0.010 8
H7A H 0.10497 0.65366 0.68001 1.000 Uiso 0.011 8
C8 C 0.00000 0.67369 0.75000 1.000 Uiso 0.010 4
C9 C 0.00000 0.80869 0.75000 1.000 Uiso 0.010 4
C10 C -0.09375 0.87500 0.72917 1.000 Uiso 0.010 8
H10A H -0.15589 0.83610 0.71536 1.000 Uiso 0.011 8
C11 C -0.09375 1.00000 0.72917 1.000 Uiso 0.010 8
H11A H -0.15520 1.04031 0.71552 1.000 Uiso 0.011 8
N12 N 0.00000 1.06350 0.75000 1.000 Uiso 0.010 4
S20 S 0.30700 0.25000 0.61500 1.000 Uiso 0.010 8
N20 N 0.15400 0.25000 0.71300 1.000 Uiso 0.010 8
C26 C 0.21600 0.25000 0.67250 1.000 Uiso 0.010 8
loop_
_atom_type_symbol
_atom_type_number_in_cell
C 88
H 64
Co 4
N 24
S 8
