#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 12/17/2024 
# from a file submitted by L. Canadillas-Delgado

data_5yOhtAoR
_audit_creation_date            2024-12-17
_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                    "C4 H9 Co0.526 N1 Ni0.474 O6"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "IUCrJ"
_citation_journal_volume        11
_citation_page_first            910
_citation_page_last             920
_citation_article_id            .
_citation_year                  2024
_citation_DOI                   10.1107/S2052252524008583

loop_
_citation_author_name
"M. Geers"
"O. Fabelo"
"M. J. Cliffeb"
"L. Canadillas-Delgado"

_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     22.5
_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
;
NSD
Structural modulated phase with a k=0 magnetic ordering
FM along b
;

_active_magnetic_irreps_details
;
The modulation of this phase is only structural
;

_parent_space_group.name_H-M_alt  'Pnma'
_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 0.124900


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

_space_group.magn_ssg_name  "Pn'ma'(00\g)0s0"
_space_group.magn_point_group_name  "m'm'm"
_space_group.magn_point_group_number  8.4.27
_cell_length_a                 8.2010(3)
_cell_length_b                 11.5747(8)
_cell_length_c                 8.1144(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
Co1 Co 0.5 0.5 1 0.526
Ni1 Ni 0.5 0.5 1 0.474
N1 N 0.5853(2) 0.75 0.5299(2) 1
C1 C 0.4118(3) 0.75 0.4756(3) 1
C2 C 0.27933(18) 0.47064(13) 0.72138(18) 1
C3 C 0.5096(2) 0.75 0.9449(2) 1
O1 O 0.40343(19) 0.42964(14) 0.7869(2) 1
O2 O 0.2263(2) 0.44097(13) 0.5818(2) 1
O3 O 0.5239(2) 0.65484(15) 0.87344(17) 1
H1 H 0.5878(6) 0.75 0.6560(6) 1
H2 H 0.6460(4) 0.8214(3) 0.4878(4) 1
H3 H 0.4079(6) 0.75 0.3423(7) 1
H4 H 0.3523(4) 0.8259(3) 0.5213(6) 1
H5 H 0.2098(5) 0.5362(4) 0.7869(4) 1
H6 H 0.4834(7) 0.75 1.0777(7) 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
Co1 0.71(17) -0.6(2) 2.33(8) mx,my,mz 2.51 ? ?
Ni1 0.71(17) -0.6(2) 2.33(8) mx,my,mz 2.51 ? ?

loop_
_atom_site_Fourier_wave_vector.seq_id
_atom_site_Fourier_wave_vector.q1_coeff
1 1
2 2


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
Co1 x 1 0 -0.00235(19)
Co1 y 1 0 -0.0335(2)
Co1 z 1 0 0.0001(2)
Ni1 x 1 0 -0.00235(19)
Ni1 y 1 0 -0.0335(2)
Ni1 z 1 0 0.0001(2)
N1 x 1 0 0
N1 y 1 -0.00809(19) -0.03223(19)
N1 z 1 0 0
N1 x 2 0.00062(19) -0.00007(19)
N1 y 2 0 0
N1 z 2 -0.00131(19) 0.00084(17)
C1 x 1 0 0
C1 y 1 -0.0019(3) -0.0318(3)
C1 z 1 0 0
C1 x 2 -0.0009(3) -0.0012(3)
C1 y 2 0 0
C1 z 2 0.0007(3) 0.0002(2)
C2 x 1 -0.00015(15) -0.00211(15)
C2 y 1 0.00192(14) -0.03247(17)
C2 z 1 0.00195(14) 0.00000(14)
C3 x 1 0 0
C3 y 1 0.0010(2) -0.0326(2)
C3 z 1 0 0
O1 x 1 0.00332(17) -0.00239(17)
O1 y 1 0.00418(17) -0.03263(19)
O1 z 1 0.00064(16) -0.00061(16)
O2 x 1 -0.00076(16) -0.00244(17)
O2 y 1 0.00136(17) -0.03260(18)
O2 z 1 0.00356(17) -0.00012(16)
O3 x 1 0.00404(19) -0.00152(19)
O3 y 1 0.00274(18) -0.0327(2)
O3 z 1 -0.00017(17) -0.00062(18)
O3 x 2 -0.00039(18) 0.00013(19)
O3 y 2 -0.00030(18) -0.00059(19)
O3 z 2 0.00007(17) -0.00053(18)
H1 x 1 0 0
H1 y 1 -0.0191(5) -0.0296(6)
H1 z 1 0 0
H1 x 2 0.0000(5) 0.0004(5)
H1 y 2 0 0
H1 z 2 0.0009(5) -0.0005(5)
H2 x 1 0.0003(4) 0.0011(4)
H2 y 1 -0.0048(4) -0.0318(4)
H2 z 1 0.0066(4) 0.0001(4)
H2 x 2 0.0044(3) -0.0034(4)
H2 y 2 -0.0018(3) 0.0008(3)
H2 z 2 0.0000(4) -0.0005(3)
H3 x 1 0 0
H3 y 1 0.0114(6) -0.0305(6)
H3 z 1 0 0
H3 x 2 -0.0004(5) 0.0010(5)
H3 y 2 0 0
H3 z 2 -0.0009(5) -0.0016(5)
H4 x 1 0.0004(4) 0.0006(4)
H4 y 1 -0.0076(5) -0.0293(4)
H4 z 1 0.0096(5) -0.0017(5)
H4 x 2 -0.0011(4) 0.0001(4)
H4 y 2 -0.0007(3) -0.0011(4)
H4 z 2 0.0033(5) 0.0020(4)
H5 x 1 -0.0039(4) -0.0023(4)
H5 y 1 -0.0018(3) -0.0314(4)
H5 z 1 0.0016(3) -0.0012(3)
H6 x 1 0 0
H6 y 1 -0.0039(5) -0.0307(5)
H6 z 1 0 0

