#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 07/25/2022
# From a file provided by Palmerina Gonzalez-Izquierdo

data_5yOhtAoR
_audit_creation_date            2022-07-25
_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                    "C7 H14 Cl4 Fe N" 
_chemical_formula_weight                 309.85
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "J. Mater. Chem. C"
_citation_journal_volume        8
_citation_page_first            11389
_citation_page_last             11398
_citation_article_id            .
_citation_year                  2020
_citation_DOI                   10.1039/d0tc02341h

loop_
_citation_author_name
"P. Gonzalez-Izquierdo"
"O. Fabelo"
"L. Canadillas-Delgado"
"G. Beobide"
"O. Vallcorba"
"M. Sanchez-Andujar"
"M. T. Fernandez-Diaz"
"I. de Pedro"

_temperature_position_structure         .
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     3
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mGM2+  1  1  .  primary  3  .
mGM2-  1  1  .  primary  3  .


_exptl_crystal_magnetic_properties_details
;
Neutron single-crystal on the D19 in Institut Laue-Langevin
FM along c
;

_active_magnetic_irreps_details
;
1k magnetic structure
Two 1-dim irreps present in the magnetic arrangement. This means that two distinct order parameters in the sense of Landau theory are necessarily involved in the magnetic ordering of the phase.
The mGM2- presence in the spin arrangement is essentially restricted to the mx component (a strictly mGM2- arrangement requires opposite mx values at the two listed split Fe sites, while mGM2+ requires equal ones).
;

_parent_space_group.name_H-M_alt  'P b c a'
_parent_space_group.IT_number                       61
_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  19.27
_space_group_magn.name_BNS  "P 2_1'2_1'2_1"
_space_group_magn.point_group_name  "2'2'2"
_space_group_magn.point_group_number  "6.3.19"
_cell_length_a                 13.0547
_cell_length_b                 12.5671
_cell_length_c                 14.6000
_cell_angle_alpha              90.0000
_cell_angle_beta               90.0000
_cell_angle_gamma              90.0000

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe1_1 Fe 0.28313 0.04257 0.24911 1
Fe1_2 Fe 0.71687 0.95743 0.75089 1
Cl4_1 Cl 0.20126 0.98871 0.37133 1
Cl4_2 Cl 0.79874 0.01129 0.62867 1
Cl2_1 Cl 0.44185 0.98530 0.25593 1
Cl2_2 Cl 0.55815 0.01470 0.74407 1
Cl1_1 Cl 0.21625 0.97854 0.12215 1
Cl1_2 Cl 0.78375 0.02146 0.87785 1
Cl3_1 Cl 0.27853 0.21746 0.24236 1
Cl3_2 Cl 0.72147 0.78254 0.75764 1
N1_1 N 0.09747 0.29606 0.08214 1
N1_2 N 0.90253 0.70394 0.91786 1
C7_1 C 0.98131 0.33580 0.95338 1
C7_2 C 0.01869 0.66420 0.04662 1
H71_1 H 0.90110 0.36310 0.95030 1
H71_2 H 0.09890 0.63690 0.04970 1
H72_1 H 0.01830 0.36440 0.89040 1
H72_2 H 0.98170 0.63560 0.10960 1
C3_1 C 0.09808 0.18040 0.94560 1
C3_2 C 0.90192 0.81960 0.05440 1
H31_1 H 0.12500 0.19240 0.87680 1
H31_2 H 0.87500 0.80760 0.12320 1
H32_1 H 0.10590 0.09540 0.96080 1
H32_2 H 0.89410 0.90460 0.03920 1
C2_1 C 0.16512 0.24460 0.01129 1
C2_2 C 0.83488 0.75540 0.98871 1
H21_1 H 0.21980 0.19510 0.04810 1
H21_2 H 0.78020 0.80490 0.95190 1
H22_1 H 0.20540 0.30910 0.97640 1
H22_2 H 0.79460 0.69090 0.02360 1
C6_1 C 0.02784 0.21554 0.12530 1
C6_2 C 0.97216 0.78446 0.87470 1
H61_1 H 0.99240 0.25250 0.18550 1
H61_2 H 0.00760 0.74750 0.81450 1
H62_1 H 0.07460 0.15080 0.14920 1
H62_2 H 0.92540 0.84920 0.85080 1
C4_1 C 0.98634 0.21480 0.95810 1
C4_2 C 0.01366 0.78520 0.04190 1
H4_1 H 0.93950 0.17980 0.90430 1
H4_2 H 0.06050 0.82020 0.09570 1
C5_1 C 0.95033 0.17800 0.05248 1
C5_2 C 0.04967 0.82200 0.94752 1
H51_1 H 0.87360 0.21070 0.06770 1
H51_2 H 0.12640 0.78930 0.93230 1
H52_1 H 0.93960 0.09250 0.05740 1
H52_2 H 0.06040 0.90750 0.94260 1
C8_1 C 0.03521 0.38287 0.03740 1
C8_2 C 0.96479 0.61713 0.96260 1
H81_1 H 0.08920 0.44620 0.02040 1
H81_2 H 0.91080 0.55380 0.97960 1
H82_1 H 0.98250 0.41160 0.08930 1
H82_2 H 0.01750 0.58840 0.91070 1
H1_1 H 0.14240 0.33180 0.13180 1
H1_2 H 0.85760 0.66820 0.86820 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
Fe1_1 -1.23(7) -3.5(2) 0.05 mx,my,mz 3.7(2) ? ?
Fe1_2 1.81(11) -3.20(19) 0.05 mx,my,mz 3.7(2) ? ?

