#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:17:00
# Database entry: 1.157 FeF3(H2O)2H2O
# Cif-like file for the case 1.157


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Fe F3 (H2 O )2H2 O'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Dalton Trans."
_citation_journal_volume        44
_citation_page_first            14130
_citation_page_last             14138
_citation_article_id            .
_citation_year                  2015
_citation_DOI                   10.1039/c5dt02242h

loop_
_citation_author_name
"G. Nenert"
"O. Fabelo"
"K. Forsberg"
"C.V. Colin"
"J. Rodriguez-Carvajal"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     20
_experiment_temperature     1.8

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
MZ3-Z4- 2 2 general primary 2 .

_exptl_crystal_magnetic_properties_details
;
NPD
The direction of the spins on the ab plane could not be determined. It has been taken arbitrarily along the a direction.
Atomic positions from a room temperature measurement. Unit cell parameters from the 1.8K measurement.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
The irrep assignment in the reference is corrected here and ISOTROPY irrep labels are used.
Although the physically irreducible irrep is 2-dim, it is the sum of two conjugate irreps and no special direction producing a higher MSG exists.
;

_parent_space_group.name_H-M_alt  'P  4/n'
_parent_space_group.IT_number                       85
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [0 0 1/2]

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


_space_group_magn.number_BNS  14.81
_space_group_magn.name_BNS  "P_b  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 7.80949
_cell_length_b                 7.80949
_cell_length_c                 7.753338
_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,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
Fe1 Fe 0.25000 0.25000 0.42595 1.
F1 F 0.25000 0.25000 0.17635 1.
O11 O 0.25000 0.75000 0.25000 1.
O1_1 O 0.85273 0.97690 0.07065 0.5
O1_2 O 0.52310 0.85273 0.07065 0.5
F2_1 F 0.85273 0.97690 0.07065 0.5
F2_2 F 0.52310 0.85273 0.07065 0.5
H11_1 H 0.17770 0.92040 0.36450 0.5
H11_2 H 0.57960 0.17770 0.36450 0.5
H1_1 H 0.34810 0.78400 0.18000 0.5
H1_2 H 0.71600 0.34810 0.18000 0.5
H2_1 H 0.03150 0.00000 0.00000 0.5
H2_2 H 0.50000 0.03150 0.00000 0.5

loop_
_atom_site_moment.label
_atom_site_moment.crystalaxis_x
_atom_site_moment.crystalaxis_y
_atom_site_moment.crystalaxis_z
_atom_site_moment.symmform
Fe1 3.23(4) 0.0 0.0 mx,my,0

