#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 06/16/2020

data_5yOhtAoR
_audit_creation_date            2020-06-16
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorg. Chem."
_citation_journal_volume        59
_citation_page_first            17896
_citation_page_last             17905
_citation_article_id            .
_citation_year                  2020
_citation_DOI                   10.1021/acs.inorgchem.0c01722

loop_
_citation_author_name
"L. Canadillas-Delgado"
"L. Mazzuca"
"O. Fabelo"
"J. Rodriguez-Carvajal"
"V. Petricek"

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     34
_experiment_temperature     5(1)

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
LD3 2 2 special primary . .
mGM4+ 1 1 . primary  3  .
mLD2 2 1 special secondary 3 yes

_exptl_crystal_magnetic_properties_details
;
NSD
structurally modulated below 84K
Magnetic order below 34K
;

_active_magnetic_irreps_details
;
1k incommensurate magnetic structure
k-maximal magnetic symmetry
Structure with both displacive and magnetic modulations. The primary magnetic ordering is however a k=0 arrangement. The magnetic modulation present in the structure can be considered an induced effect through trilinear coupling with the two primary order parameters, LD3 and mGM4+, corresponding the displacive modulation and the primary k=0 magnetic arrangement, respectively.
The primary magnetic ordering at about 34K, acording to the irrep mGM4+(k=0), takes place on a displacively modulated structure according the irrep LD3, already realized below 84K. The k=0 magnetic order breaks further the system symmetry, allowing as an induced effect the presence of a magnetic modulation according to the mLD2 irrep.
;

_parent_space_group.name_H-M_alt  "P n m a"
_parent_space_group.IT_number             62
_parent_space_group.transform_Pp_abc  "a,b,c;0,0,0"

_cell_modulation_dimension               1

loop_
_cell_wave_vector_seq_id
_cell_wave_vector_x
_cell_wave_vector_y
_cell_wave_vector_z
1 0.000000 0.000000 0.1426


_parent_space_group.child_transform_Pp_abc  "a,b,c;0,0,0"

_space_group.magn_ssg_name  "Pn'ma'(00g)0s0"
_space_group.magn_point_group_name  "m'm'm"
_space_group.magn_point_group_number  8.4.27
_cell_length_a                 8.1724(3)
_cell_length_b                 11.5374(6)
_cell_length_c                 8.0925(3)
_cell_angle_alpha              90
_cell_angle_beta               90
_cell_angle_gamma              90

loop_
_space_group_symop_magn_ssg_operation.id
_space_group_symop_magn_ssg_operation.algebraic
1 x1,x2,x3,x4,+1
2 -x1+1/2,-x2,x3+1/2,x4+1/2,-1
3 -x1,x2+1/2,-x3,-x4+1/2,+1
4 x1+1/2,-x2+1/2,-x3+1/2,-x4,-1
5 -x1,-x2,-x3,-x4,+1
6 x1+1/2,x2,-x3+1/2,-x4+1/2,-1
7 x1,-x2+1/2,x3,x4+1/2,+1
8 -x1+1/2,x2+1/2,x3+1/2,x4,-1

loop_
_space_group_symop_magn_ssg_centering.id
_space_group_symop_magn_ssg_centering.algebraic
1 x1,x2,x3,x4,+1

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni1 Ni 0.5 0 0 1
O1 O 0.5968(2) -0.06966(15) -0.21217(19) 1
O2 O 0.7751(2) -0.05821(15) -0.4175(2) 1
O3 O 0.4752(2) 0.15420(16) -0.12513(19) 1
N1 N 0.9141(2) 0.25 -0.0303(2) 1
C1 C 0.72219(19) -0.02844(14) -0.27701(18) 1
C2 C 1.0876(3) 0.25 0.0238(3) 1
C3 C 0.4908(2) 0.25 -0.0529(3) 1
H1 H 0.7919(5) 0.0367(3) -0.2102(4) 1
H2 H 0.5182(7) 0.25 0.0808(6) 1
H3 H 0.9118(6) 0.25 -0.1579(6) 1
H4 H 1.0923(7) 0.25 0.1570(6) 1
H5 H 0.8524(4) 0.1779(3) 0.0127(4) 1
H6 H 1.1466(4) 0.3262(3) -0.0227(5) 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
Ni1 0.48(3) 0.68(7) 1.97(2) mx,my,mz  2.14

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1
2 2

loop_
_atom_site_moment_Fourier.atom_site_label
_atom_site_moment_Fourier.axis
_atom_site_moment_Fourier.wave_vector_seq_id
_atom_site_moment_Fourier_param.cos
_atom_site_moment_Fourier_param.sin
_atom_site_moment_Fourier_param.cos_symmform
_atom_site_moment_Fourier_param.sin_symmform
Ni1 x 1 0.29(3) 0 mxc1 0
Ni1 y 1 0.02(9) 0 myc1 0
Ni1 z 1 -0.08(3) 0 mzc1 0


loop_
_atom_site_displace_Fourier_atom_site_label
_atom_site_displace_Fourier_axis
_atom_site_displace_Fourier_wave_vector_seq_id
_atom_site_displace_Fourier_param_cos
_atom_site_displace_Fourier_param_sin
Ni1 x 1 0 -0.0032(2)
Ni1 y 1 0 0.02624(16)
Ni1 z 1 0 0.0004(2)
O1 x 1 -0.0026(3) -0.0030(3)
O1 y 1 0.0042(2) 0.0256(2)
O1 z 1 -0.0002(3) 0.0009(3)
O2 x 1 0.0008(3) -0.0026(3)
O2 y 1 0.0014(2) 0.0256(2)
O2 z 1 0.0033(3) -0.0005(3)
O3 x 1 -0.0036(3) -0.0021(3)
O3 y 1 0.0027(2) 0.0262(2)
O3 z 1 -0.0003(3) 0.0003(3)
O3 x 2 0.0000(5) 0.0001(5)
O3 y 2 -0.0002(2) -0.0001(3)
O3 z 2 -0.0001(4) 0.0001(4)
N1 x 1 0 0
N1 y 1 0.00684(19) 0.02458(18)
N1 z 1 0 0
C1 x 1 0.0005(3) -0.0026(2)
C1 y 1 0.00143(18) 0.02550(19)
C1 z 1 0.0016(2) 0.0002(2)
C2 x 1 0 0
C2 y 1 0.0014(3) 0.0244(3)
C2 z 1 0 0
C3 x 1 0 0
C3 y 1 0.0009(2) 0.0264(3)
C3 z 1 0 0
H1 x 1 0.0035(6) -0.0024(6)
H1 y 1 -0.0010(4) 0.0254(4)
H1 z 1 0.0011(6) 0.0004(6)
H1 x 2 0.0007(11) 0.0010(11)
H1 y 2 -0.0003(4) 0.0000(5)
H1 z 2 0.0002(9) -0.0006(9)
H2 x 1 0 0
H2 y 1 -0.0036(5) 0.0249(5)
H2 z 1 0 0
H2 x 2 0.0001(16) -0.0003(16)
H2 y 2 0 0
H2 z 2 -0.0021(11) -0.0011(12)
H3 x 1 0 0
H3 y 1 0.0169(6) 0.0221(6)
H3 z 1 0 0
H3 x 2 -0.0005(15) -0.0019(15)
H3 y 2 0 0
H3 z 2 0.0010(12) 0.0005(12)
H4 x 1 0 0
H4 y 1 -0.0102(6) 0.0241(7)
H4 z 1 0 0
H4 x 2 -0.0003(17) -0.0004(16)
H4 y 2 0 0
H4 z 2 0.0006(13) 0.0027(14)
H5 x 1 -0.0004(5) -0.0009(5)
H5 y 1 0.0044(4) 0.0252(4)
H5 z 1 -0.0072(5) 0.0008(5)
H5 x 2 0.0027(10) -0.0021(9)
H5 y 2 0.0003(4) 0.0004(5)
H5 z 2 -0.0007(8) 0.0012(8)
H6 x 1 0.0006(6) 0.0007(6)
H6 y 1 0.0055(5) 0.0236(4)
H6 z 1 0.0097(6) -0.0010(7)
H6 x 2 0.0007(11) 0.0001(10)
H6 y 2 0.0002(5) 0.0004(5)
H6 z 2 0.0006(10) -0.0018(10)

loop_
_atom_site_displace_Fourier_atom_site_sym_constraints_label
_atom_site_displace_Fourier_sym_constraints_axis
_atom_site_displace_Fourier_wave_vector_sym_constraints_seq_id
_atom_site_displace_Fourier_sym_constraints_param_cos
_atom_site_displace_Fourier_sym_constraints_param_sin
Ni1 x 1 0 Uxsin1
Ni1 y 1 0 Uysin1
Ni1 z 1 0 Uzsin1
O1 x 1 Uxcos1 Uxsin1
O1 y 1 Uycos1 Uysin1
O1 z 1 Uzcos1 Uzsin1
O2 x 1 Uxcos1 Uxsin1
O2 y 1 Uycos1 Uysin1
O2 z 1 Uzcos1 Uzsin1
O3 x 1 Uxcos1 Uxsin1
O3 y 1 Uycos1 Uysin1
O3 z 1 Uzcos1 Uzsin1
O3 x 2 Uxcos2 Uxsin2
O3 y 2 Uycos2 Uysin2
O3 z 2 Uzcos2 Uzsin2
N1 x 1 0 0
N1 y 1 Uycos1 Uysin1
N1 z 1 0 0
C1 x 1 Uxcos1 Uxsin1
C1 y 1 Uycos1 Uysin1
C1 z 1 Uzcos1 Uzsin1
C2 x 1 0 0
C2 y 1 Uycos1 Uysin1
C2 z 1 0 0
C3 x 1 0 0
C3 y 1 Uycos1 Uysin1
C3 z 1 0 0
H1 x 1 Uxcos1 Uxsin1
H1 y 1 Uycos1 Uysin1
H1 z 1 Uzcos1 Uzsin1
H1 x 2 Uxcos2 Uxsin2
H1 y 2 Uycos2 Uysin2
H1 z 2 Uzcos2 Uzsin2
H2 x 1 0 0
H2 y 1 Uycos1 Uysin1
H2 z 1 0 0
H2 x 2 Uxcos2 Uxsin2
H2 y 2 0 0
H2 z 2 Uzcos2 Uzsin2
H3 x 1 0 0
H3 y 1 Uycos1 Uysin1
H3 z 1 0 0
H3 x 2 Uxcos2 Uxsin2
H3 y 2 0 0
H3 z 2 Uzcos2 Uzsin2
H4 x 1 0 0
H4 y 1 Uycos1 Uysin1
H4 z 1 0 0
H4 x 2 Uxcos2 Uxsin2
H4 y 2 0 0
H4 z 2 Uzcos2 Uzsin2
H5 x 1 Uxcos1 Uxsin1
H5 y 1 Uycos1 Uysin1
H5 z 1 Uzcos1 Uzsin1
H5 x 2 Uxcos2 Uxsin2
H5 y 2 Uycos2 Uysin2
H5 z 2 Uzcos2 Uzsin2
H6 x 1 Uxcos1 Uxsin1
H6 y 1 Uycos1 Uysin1
H6 z 1 Uzcos1 Uzsin1
H6 x 2 Uxcos2 Uxsin2
H6 y 2 Uycos2 Uysin2
H6 z 2 Uzcos2 Uzsin2

