#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# from an initial mcif file provided by L. Canadillas-Delgado
# Date: 01/26/2024

data_5yOhtAoR
_audit_creation_date            2024-01-26
_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                    "Cs1 Mn1 N3 C3 S3"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Chem. Sci."
_citation_journal_volume        14
_citation_page_first            3531
_citation_page_last             3540
_citation_article_id            .
_citation_year                  2023
_citation_DOI                   10.1039/d2sc06861c

loop_
_citation_author_name
"M. Geers"
"J. Y. Lee"
"S. Ling"
"O. Fabelo"
"L. Canadillas-Delgado"
"M. J. Cliffe"

_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     16.8
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mD1-D2- 2 2 general primary 6 .

_exptl_crystal_magnetic_properties_details
;
NSD
Non-standard setting P2_1/n for the parent space group
;

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

_parent_space_group.name_H-M_alt  'P 2_1/n'
_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 [0 1/2 1/2]

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


_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_space_group_magn.point_group_name  "-11'"
_space_group_magn.point_group_number  "2.2.4"
_cell_length_a                 12.7468
_cell_length_b                 26.4892
_cell_length_c                 11.3082
_cell_angle_alpha              90.3000
_cell_angle_beta               95.8400
_cell_angle_gamma              90.1000

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,y+1/2,z+1/2,+1 
3 x,y+1/2,z,-1 
4 x,y,z+1/2,-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_1 Mn 0.50000 0.00000 0.25000 1
Mn1_2 Mn 0.00000 0.25000 0.00000 1
Mn2_1 Mn 0.00000 0.00000 0.25000 1
Mn2_2 Mn 0.50000 0.25000 0.00000 1
N1_1 N 0.96941 0.29597 0.34155 1
N1_2 N 0.53059 0.54597 0.90845 1
N2_1 N 0.41929 0.22148 0.14167 1
N2_2 N 0.08071 0.47148 0.10833 1
N3_1 N 0.16791 0.25315 0.47606 1
N3_2 N 0.33209 0.50315 0.77394 1
C1_1 C 0.99016 0.31260 0.25127 1
C1_2 C 0.50984 0.56260 0.99873 1
C2_1 C 0.41766 0.20270 0.23514 1
C2_2 C 0.08234 0.45271 0.01486 1
C3_1 C 0.24132 0.27627 0.45418 1
C3_2 C 0.25868 0.52628 0.79582 1
Cs1_1 Cs 0.21669 0.13760 0.07475 1
Cs1_2 Cs 0.28331 0.38760 0.17525 1
S1_1 S 0.02003 0.33643 0.12505 1
S1_2 S 0.47997 0.58644 0.12495 1
S2_1 S 0.41667 0.17405 0.36295 1
S2_2 S 0.08333 0.42405 0.88705 1
S3_1 S 0.34307 0.31062 0.42500 1
S3_2 S 0.15693 0.56062 0.82500 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_1 -1.9(5) 1.6(10) 3.7(5)  mx,my,mz 4.63(9) ? ?
Mn1_2 -1.1(10) 3.3(4) -3.2(7) mx,my,mz 4.63(9) ? ?
Mn2_1 1.6(5) -1.7(10) -3.8(5) mx,my,mz 4.63(9) ? ?
Mn2_2 -1.5(10) -4.4(4) 0.1(8) mx,my,mz 4.63(9) ? ?

