#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 17:15:40
# Database entry: 1.144 NH4FeCl2(HCOO)
# Cif-like file for the case 1.144


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 H4 Fe Cl2 (H C O O )'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "J. Solid State Chem."
_citation_journal_volume        236
_citation_page_first            222
_citation_page_last             229
_citation_article_id            .
_citation_year                  2016
_citation_DOI                   10.1016/j.jssc.2015.09.016

loop_
_citation_author_name
"J.T. Greenfield"
"V.O. Garlea"
"S. Kamali"
"M. Chen"
"K. Kovnir"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               "Inorg. Chem. 53, 3162 (2014)"

_transition_temperature     6
_experiment_temperature     4

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

_exptl_crystal_magnetic_properties_details
;
NPD
positional structure from a 90K measurement
;

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

_parent_space_group.name_H-M_alt  'C  2/c'
_parent_space_group.IT_number                       15
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

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

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


_space_group_magn.number_BNS  14.84
_space_group_magn.name_BNS  "P_C  2_1/c"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 7.888
_cell_length_b                 11.156
_cell_length_c                 6.920
_cell_angle_alpha              90.00
_cell_angle_beta               108.07
_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
4 x+1/2,-y+1/2,z+1/2,+1

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1
2 x+1/2,y+1/2,z,-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 0.00000 0.00000 0.00000 1
Cl1 Cl 0.76954 0.04660 0.16846 1
N1 N 0.00000 0.32934 0.25000 1
O1 O 0.00648 0.82170 0.08952 1
C1 C 0.00000 0.77094 0.25000 1
H1 H 0.00000 0.68600 0.25000 1
H2 H 0.40400 0.87420 0.23100 1
H3 H 0.48800 0.78450 0.13900 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 2.64 0.0 -2.15 mx,my,mz

