#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/20/2024
# From a file submitted by O. Fabelo

data_5yOhtAoR
_audit_creation_date            2024-12-20
_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                    "C3 H6 Mn O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Magnetochemistry"
_citation_journal_volume        10
_citation_page_first            109
_citation_page_last             128
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.3390/magnetochemistry10120109

loop_
_citation_author_name
"F.S. Delgado"
"L. Canadillas-Delgado"
"J. Rodriguez-Carvajal"
"O. Fabelo"
"J. Pasan"

_temperature_position_structure         5
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2.7
_experiment_temperature     2.6

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM4 1 1 . primary 3 .

_exptl_crystal_magnetic_properties_details
;
NPD
Weak FM along b
Final magnetic model has been obtained using a difference pattern between 1.5 and 5 K. The my component has been fixed to the value obtained from the magnetization curves.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P c a 2_1'
_parent_space_group.IT_number                       29
_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  29.101
_space_group_magn.name_BNS  "P c' a 2_1'"
_space_group_magn.point_group_name  "m'm2'"
_space_group_magn.point_group_number  "7.3.22"
_cell_length_a                 9.65905
_cell_length_b                 7.36956
_cell_length_c                 8.22497
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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 
3 -x,-y,z+1/2,-1 
4 -x+1/2,y,z+1/2,-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
_atom_site_occupancy
Mn1 Mn 0.05803 0.77999 0.09193 1
C1 C 0.81400 0.51628 0.06245 1
C2 C 0.73920 0.66423 0.97610 1
C3 C 0.74950 0.86331 0.04785 1
O1 O 0.93380 0.53738 0.11386 1
O2 O 0.85910 0.91734 0.11503 1
O3 O 0.14073 0.04260 0.02407 1
O4 O 0.24779 0.63600 0.07927 1
O5 O 0.07809 0.81546 0.34638 1
O6 O 0.04103 0.76764 0.81310 1
H1 H 0.64210 0.61415 0.95550 1
H2 H 0.78670 0.68591 0.85100 1
H3 H 0.14861 0.80102 0.41719 1
H4 H 0.00834 0.85943 0.40788 1
H5 H 0.05457 0.66764 0.75170 1
H6 H 0.08236 0.85736 0.75620 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
Mn1 0.0 0.05 4.30(4) mx,my,mz 4.30 90 1(58)

