#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 18/02/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-18
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Am. Chem. Soc."
_citation_journal_volume        133
_citation_page_first            2691
_citation_page_last             2705
_citation_article_id            .
_citation_year                  2011
_citation_DOI                   10.1021/ja109553u

loop_
_citation_author_name
"C. F. Smura"
"D. R. Parker"
"M. Zbiri"
"M. R. Johnson"
"Z. A. Gal"
"S. J. Clarke"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  230
_experiment_temperature  5K

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX3+  1  1  .  primary  1  .
mX4+  1  1  .  primary?  1  .
mX2+  1  1  .  secondary?  1  yes
GM2+  1  1  .  secondary  ?   yes


_exptl_crystal_magnetic_properties_details
;
NPD
See Koo et al. (Inorg. Chem. (2020) 59, 18319 - 18324), which puts into question this magnetic structure.
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 1-dim small irreps involved as primary. Not clear which.
A third 1-dim small irrep as secondary is present. Not clear which
Simpler arrangements with higher symmetry and a single primary irrep were not checked. Actually the proposed magnetic model includes within its standard deviations a spin arrangement of higher (monoclinic) symmetry, with the moment direction on the basal plane along (1,1,0). 
The irrep star has 2 k-vectors and a 2k non-collinear arrangement of higher symmetry could equally fit the NPD data. The article considers however only a 1k model.
The reported position structure includes a structural distortion that reduces its effective space group to Immm. This distortion corresponds to the irrep GM2+, and it is one of various structural irrep distortions that can be induced by the proposed magnetic ordering through magneto-structural coupling.
;

_parent_space_group.name_H-M_alt  'I 4/m m m'
_parent_space_group.IT_number                       139
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 1/2 0]

_parent_space_group.child_transform_Pp_abc  '2a,2b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  '1/4a-1/4b+1/2c,-1/4a+1/4b+1/2c,-1/2a-1/2b+c;0,0,0'



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             8.09320
_cell_length_b             8.12040
_cell_length_c             18.75500
_cell_angle_alpha          90.00
_cell_angle_beta           90.00
_cell_angle_gamma          90.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1 
2 -x,-y,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/4,y+3/4,z+1/2,+1 
3 x+1/2,y+1/2,z,+1 
4 x+3/4,y+1/4,z+1/2,+1 
5 x+3/4,y+3/4,z+1/2,-1 
6 x,y+1/2,z,-1 
7 x+1/4,y+1/4,z+1/2,-1 
8 x+1/2,y,z,-1 

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co1 Co 0.00000 0.00000 0.00000 1.
Cu1 Cu 0.25000 0.00000 0.25050 0.99
S1 S 0.00000 0.00000 0.17810 1.
Ba1 Ba 0.00000 0.00000 0.09650 1.
O1 O 0.00000 0.25000 0.50000 1.
O2 O 0.25000 0.00000 0.50000 1.

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
_atom_site_moment.magnitude
Co1 3.05(9) 3.01(9) 1.2(2) mx,my,mz 4.45(9)

