#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 02/17/2022

data_5yOhtAoR
_audit_creation_date            2022-02-17
_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                    "Mn Cl2 C2 O2 N4 H8"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        54
_citation_page_first            11897
_citation_page_last             11905
_citation_article_id            .
_citation_year                  2015
_citation_DOI                   10.1021/acs.inorgchem.5b02162

loop_
_citation_author_name
"J. L. Manson"
"Q.-Z. Huang"
"C. M. Brown"
"J. W. Lynn" 
"M. B. Stone"
"J. Singleton"
"F. Xiao"

_temperature_position_structure         295
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     2.99(4)
_experiment_temperature     1.4

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mX3 1 1 . primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure from a determination at 295K
The propagation vector and the MSG assigned to the magnetic structure in the original paper are wrong. The magnetic arrangement does not correspond to a cero propagation vector, but to k=(1,1,1), which is not equivalent k=0, for this body centered space group. 
The correct values of the propagation vector and the MSG for the proposed model are given here.
The origin of the magnetic structure has been shifted here by (0,1/2,0), with respect to the one of the reported parent paramagnetic structure, in order to show a graphical description of the spin arrangement similar to the one employed in the original paper.
;

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

_parent_space_group.name_H-M_alt  'I b a 2'
_parent_space_group.IT_number                       45
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1 1 1]

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

_space_group_magn.number_BNS  29.110
_space_group_magn.name_BNS  "P_I c a 2_1"
_space_group_magn.point_group_name  "mm21'"
_space_group_magn.point_group_number  "7.2.21"
_cell_length_a                 9.16300
_cell_length_b                 12.57720
_cell_length_c                 7.33980
_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+1/2,-y+1/2,z+1/2,+1 
3 -x,y,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 
2 x+1/2,y+1/2,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
Mn Mn 0.00000 0.00000 0.31430 1
Cl Cl 0.80034 0.00855 0.06295 1
O O 0.98278 0.16790 0.32360 1
C C 0.07137 0.24412 0.32280 1
N1 N 0.03620 0.33569 0.40210 1
H1 H 0.95100 0.34070 0.45750 1
H2 H 0.09040 0.39280 0.41340 1
N2 N 0.20018 0.23661 0.24140 1
H3 H 0.23040 0.17720 0.19140 1
H4 H 0.26670 0.28540 0.26370 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
Mn 0.0 4.06(6) 0.0 mx,my,0 4.06(6) ? ?

