#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 16/09/2019


data_5yOhtAoR
_audit_creation_date            2019-09-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "J. Phys. Chem. C"
_citation_journal_volume        123
_citation_page_first            18551
_citation_page_last             18559
_citation_article_id            ?
_citation_year                  2019
_citation_DOI                   10.1021/acs.jpcc.9b04368

loop_
_citation_author_name
"M. Viswanathan"
"S.G. Bhat"
"A.K. Bera"
"J. Rodriguez-Carvajal"




_atomic_positions_source_database_code_ICSD  248006
_atomic_positions_source_other               .

_transition_temperature  ?
_experiment_temperature  1.5

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2  1  1  .  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD
The report does not include the positional structure
Positional structure used here is a room temperature structure for the non-deuterated compound retrieved from the icsd.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4-possible)
one primary irrep (1-dim)
This is one of the two models that could not be distinguished (for the second one see #0.254).
weak FM expected along c
;

_parent_space_group.name_H-M_alt  'P n a 2_1'
_parent_space_group.IT_number                       33
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 0]

_parent_space_group.child_transform_Pp_abc  'a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'



_space_group_magn.number_BNS  33.148
_space_group_magn.name_BNS  "P n' a' 2_1"
_cell_length_a             8.52120
_cell_length_b             9.03210
_cell_length_c             11.34970
_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+1/2,+1
3 -x+1/2,y+1/2,z+1/2,-1
4 x+1/2,-y+1/2,z,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu1 Cu 0.99625 0.00076 0.49850
O1 O 0.86350 0.84890 0.56950
O2 O 0.70880 0.65290 0.55890
O3 O 0.99980 0.11000 0.65140
O4 O 0.01200 0.10850 0.84500
O5 O 0.16810 0.12320 0.43580
O6 O 0.32190 0.31890 0.42420
C1 C 0.74830 0.77750 0.52750
H1 H 0.68950 0.82280 0.46870
C2 C 0.00730 0.04460 0.74850
H2 H 0.00950 0.94170 0.74820
C3 C 0.20680 0.25390 0.46130
H3 H 0.14190 0.30530 0.51290
C4 C 0.00600 0.50070 0.74700
N1 N 0.01470 0.64540 0.74400
H4 H 0.07940 0.69100 0.78950
H5 H 0.95560 0.69480 0.69680
N2 N 0.09590 0.42450 0.81880
H6 H 0.16080 0.46960 0.86430
H7 H 0.08980 0.32950 0.82030
N3 N 0.90860 0.42970 0.67530
H8 H 0.85080 0.47870 0.62690
H9 H 0.90320 0.33470 0.67730

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Cu1 0.63 0.00000 0.00000 mx,my,mz

