#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/09/2019


data_5yOhtAoR
_audit_creation_date            2019-09-07
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Dalton Trans."
_citation_journal_volume        45
_citation_page_first            14311
_citation_page_last             14319
_citation_article_id            ?
_citation_year                  2016
_citation_DOI                   10.1039/c6dt02740g

loop_
_citation_author_name
"G. Rousse"
"J. Rodriguez-Carvajal"



_atomic_positions_source_database_code_ICSD  241460
_atomic_positions_source_other               .

_transition_temperature  25
_experiment_temperature  2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mV1-  1  1  .  primary  3  .

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (2 possible)
1-dim irrep active
;

_parent_space_group.name_H-M_alt  'P -1'
_parent_space_group.IT_number                       2
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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



_space_group_magn.number_BNS  2.7
_space_group_magn.name_BNS  "P_S -1"
_cell_length_a             10.54120
_cell_length_b             13.08330
_cell_length_c             9.09610
_cell_angle_alpha          91.56
_cell_angle_beta           97.28
_cell_angle_gamma          93.08

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe1 Fe 0.23770 0.14380 0.23850
C1 C 0.06250 0.03500 0.00680
C2 C 0.19450 0.21845 0.52330
C3 C 0.19300 0.27700 0.01160
O1 O 0.10500 0.07700 0.90650
O2 O 0.11650 0.04195 0.14720
O3 O 0.14500 0.15990 0.41830
O4 O 0.14200 0.24350 0.63250
O5 O 0.14450 0.25650 0.13050
O6 O 0.35600 0.15945 0.07690
O7 O 0.34100 0.03850 0.33400
H1 H 0.39250 0.05550 0.44300
H2 H 0.38100 0.49000 0.25700
O8 O 0.07800 0.39600 0.38700
H3 H 0.09700 0.43050 0.28500
H4 H 0.00850 0.34500 0.35900

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 1.16(7) -0.88(12) 4.00(4) mx,my,mz

