#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/25/2025 12:43:42
# From a file submitted by O. S. Fjellvag

data_5yOhtAoR
_audit_creation_date            2025-02-25
_audit_creation_method          "Bilbao Crystallographic Server"

_chemical_name_systematic
;
;
_chemical_name_common                    ?
_chemical_formula_moiety                 ?
_chemical_formula_structural             ?
_chemical_formula_analytical             ?
_chemical_formula_iupac                  ?
_chemical_formula_sum                    "Cr1 F3 H4 N1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        63
_citation_page_first            10594
_citation_page_last             10602
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1021/acs.inorgchem.4c00931

loop_
_citation_author_name
"Oystein S. Fjellvag"
"Bruno Gonano"
"Fabian L. M. Bernal"
"Salah B. Amedi"
"Jike Lyu"
"Vladimir Pomjakushin"
"Marisa Medarde"
"Dmitry Chernyshov"
"Kenneth Marshall"
"Martin Valldor"
"Helmer Fjellvag"
"Bjorn C. Hauback"

_temperature_position_structure         ?
_temperature_atom_positions             ?
_temperature_non-magn_atom_positions    ?
_temperature_cell_parameters            ?

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     60
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM5+ 2 2 special primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
The direction of the moments on the basal plane xy remains undetermined. A direction yielding a maximal MSG has been arbitrarily chosen.
The structure is represented in a non-standard setting of the MSG, due to an origin shift.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
2-dim irrep along a special direction
;

_parent_space_group.name_H-M_alt  "P 4_2/m b c"
_parent_space_group.IT_number                       135
_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,a+b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;1/4,1/4,0'


_space_group_magn.number_BNS  66.496
_space_group_magn.name_BNS  "C c c' m'"
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 8.7986(2)
_cell_length_b                 8.7986(2)
_cell_length_c                 7.9586(2)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cr1_1 Cr -0.25 0.25 0 1
Cr1_2 Cr 0.25 0.25 -0.5 1
F1_1 F -0.25 0.25 -0.25 1
F1_2 F 0.25 0.25 -0.75 1
F2_1 F -0.52478(19) -0.22656(17) 0 1
F2_2 F -0.22656(17) 0.52478(19) -0.5 1
N1 N 0 0 -0.25 1
H1_1 H -0.4062(2) -0.0082(4) -0.3254(2) 1
H1_2 H -0.0082(4) 0.4062(2) -0.8254(2) 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
_atom_site_moment.spherical_azimuthal
_atom_site_moment.spherical_polar
Cr1_1 0.0 3.7(7) 0.0 mx,my,0 3.7(7) ? ?
Cr1_2 0.0 -3.7(7) 0.0 mx,my,0 3.7(7) ? ?

