#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:51:35
# Database entry: 0.60 [NH2(CH3)2]n[FeIIIFeII(HCOO)6]n
# Cif-like file for the case 0.60


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                    '[N H2 (C H3 )2]n [Fe I I I Fe I I (H C O O )6]n'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Am. Chem. Soc."
_citation_journal_volume        134
_citation_page_first            19772
_citation_page_last             19781
_citation_article_id            .
_citation_year                  2012
_citation_DOI                   10.1021/ja3082457

loop_
_citation_author_name
"L. Canadillas-Delgado"
"O. Fabelo"
"J.A. Rodriguez-Velamazan"
"M.-H. Lemee-Cailleau"
"S.A. Mason"
"E. Pardo"
"F. Lloret"
"J.-P. Zhao"
"X.-H. Bu"
"V. Simonet"
"C.V. Colin"
"J. Rodriguez-Carvajal"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               CSD_945082

_transition_temperature     37
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? . .

_exptl_crystal_magnetic_properties_details
;
NPD
choice of site representative for Fe1 different than in reference
Ferrimagnetic
;

_active_magnetic_irreps_details
;
k-maximal magnetic symmetry
active irrep 1-dimensional.
;

_parent_space_group.name_H-M_alt  'R  -3c'
_parent_space_group.IT_number                       167
_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  167.107
_space_group_magn.name_BNS  "R  -3c'  "
_space_group_magn.point_group_name  "-3m'"
_space_group_magn.point_group_number  "20.5.75"
_cell_length_a                 14.26000
_cell_length_b                 14.26000
_cell_length_c                 41.44300
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_cell_angle_gamma              120.00

loop_
_space_group_symop_magn_operation.id
_space_group_symop_magn_operation.xyz
1 x,y,z,+1
2 -y,x-y,z,+1
3 -x+y,-x,z,+1
4 -x,-y,-z,+1
5 y,-x+y,-z,+1
6 x-y,x,-z,+1
7 x-y,-y,-z+1/2,-1
8 y,x,-z+1/2,-1
9 -x,-x+y,-z+1/2,-1
10 -x+y,y,z+1/2,-1
11 -y,-x,z+1/2,-1
12 x,x-y,z+1/2,-1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/3,y+2/3,z+2/3,+1
3 x+2/3,y+1/3,z+1/3,+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 0.67400 0.0 0.25 1
Fe2 Fe 0.00000 0.00000 0.00000 1
Fe3 Fe 0.00000 0.00000 0.83605 1
O1 O 0.48904 0.07524 0.10929 1
O5 O 0.20262 0.93670 0.05423 1
O3 O 0.41922 0.94148 0.05488 1
O6 O 0.06701 0.93261 0.02712 1
O4 O 0.41034 0.80124 0.02900 1
O2 O 0.61306 0.20170 0.14073 1
C1 C 0.51809 0.14947 0.12949 1
C2 C 0.36734 0.85236 0.04122 1
C3 C 0.16058 0.98223 0.03957 1
N1 N 0.28153 0.00000 0.25003 1
C11 C 0.32780 0.33255 0.05313 1
H1 H 0.45815 0.17033 0.13817 1
H2 H 0.27887 0.81480 0.03954 1
H3 H 0.20634 0.07060 0.03712 1
H11 H 0.46124 0.40040 0.08423 1
H31 H 0.24810 0.26160 0.05292 1
H41 H 0.37310 0.33090 0.03243 1
H51 H 0.32260 0.40570 0.05223 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
Fe1 0.6(5) 1.2 3.8(3) mx,2mx,mz
Fe2 0.0 0.0 -4.1(2) 0,0,mz
Fe3 0.0 0.0 -4.1(2) 0,0,mz

