#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 26/02/2021 

data_5yOhtAoR
_audit_creation_date            2021-02-26
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Commun."
_citation_journal_volume        52
_citation_page_first            5558
_citation_page_last             5560
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1039/c6cc01290f

loop_
_citation_author_name
"A. M. Arevalo-Lopez"
"F. Stegemann"
"J. P. Attfield"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature  99
_experiment_temperature  10

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mE1-E2- 2  2  general  primary  18  .

_exptl_crystal_magnetic_properties_details
;
NPD
Re orders below 99K, while Mn atoms order below 109K
Non-standard parent setting P2_1/n
Position structure from a determination at 120K in the paramagnetic phase
Moment components with non-significant digits to yield the reported moment magnitudes
See Li et al. (Chem. Mater. 2016, 28, 3148) for a very different 2k model of this structure. Unfortunately the information in this reference is incomplete and this alternative magnetic structure could not be introduced in the database.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim physically irreducible irrep along a general direction as primary
Irrep label corresponds to the standard setting of P2_1/c, where the propagation vector is (1/2,1/2,1/2) (point E)
;

_parent_space_group.name_H-M_alt  'P 2_1/c'
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,-a+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  'c,-1/2a+1/2b,-2a+b+2c;-1/4,0,1/2'



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             10.54160
_cell_length_b             10.77380
_cell_length_c             7.71000
_cell_angle_alpha          90.00
_cell_angle_beta           90.097
_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+1/2,-y,-z,+1 

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,y+1/2,z,+1 
3 x,y+1/2,z,-1 
4 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
Mn1_1 Mn 0.25055 0.22580 0.24290
Mn1_2 Mn  0.99945 0.47580 0.25710
Mn2_1 Mn 0.25000 0.00000 0.00000
Mn2_2 Mn  0.00000 0.25000 0.50000
Re1_1 Re 0.25000 0.00000 0.50000
Re1_2 Re  0.00000 0.25000 0.00000
O1_1 O 0.06060 0.28535 0.23660
O1_2 O  0.18940 0.53535 0.26340
O2_1 O 0.34530 0.33625 0.05770
O2_2 O  0.90470 0.58625 0.44230
O3_1 O 0.42310 0.10100 0.07130
O3_2 O  0.82690 0.35100 0.42870

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
Mn1_1 -3.18 3.18 0.00000 mx,my,mz          4.5
Mn1_2 -3.18 3.18 0.00000 mx,my,mz          4.5
Mn2_1 1.41 1.41 0.00000 mx,my,mz           2.0 
Mn2_2 -1.41 -1.41 0.00000 mx,my,mz         2.0
Re1_1 0.70 0.70 0.00000 mx,my,mz           1.0
Re1_2 -0.70 -0.70 0.00000 mx,my,mz         1.0

