#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 04/27/2020

data_5yOhtAoR
_audit_creation_date            2020-04-27
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Chem. Eur. J"
_citation_journal_volume        24
_citation_page_first            388
_citation_page_last             399
_citation_article_id            .
_citation_year                  2018
_citation_DOI                   10.1002/chem.201703140.

loop_
_citation_author_name
"L. Mazzuca"
"L. Canadillas-Delgado"
"O. Fabelo"
"J.A. Rodriguez-Velamazan"
"J. Luzon"
"O. Vallcorba"
"V. Simonet"
"C.V. Colin"
"J. Rodriguez-Carvajal"



_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     15.9
_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 6 .

_exptl_crystal_magnetic_properties_details
;
NPD
Position structure except for the unit cell parameters from a determination at 135K
Parent phase that is observed below around 80K as a structural distortion from the Pnma phase that is stable at higher temperatures. Coexistence/metaestability of both phases below this temperature. Both exhibit the magnetic ordering of Co (see #0.368).
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep as primary
Irrep label used here corresponds to the standard setting of the parent space group
weak FM on the plane ac (the parent P2_1/n setting)
;

_parent_space_group.name_H-M_alt  "P 2_1/n"
_parent_space_group.IT_number                       14
_parent_space_group.transform_Pp_abc  'a,b,a+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,a+c;0,0,0'


_space_group_magn.number_BNS  14.79
_space_group_magn.name_BNS  "P 2_1'/c'"
_space_group_magn.point_group_name  "2'/m'"
_space_group_magn.point_group_number  "5.5.16"
_cell_length_a                 8.14760
_cell_length_b                 8.22576
_cell_length_c                 11.6347
_cell_angle_alpha              90.0000
_cell_angle_beta               92.1946
_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,-y,-z,+1
3 -x+1/2,y+1/2,-z+1/2,-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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
N1 N 0.5304(2) 0.4160(2) 0.25642(17) 1
C1 C 0.5573(4) -0.0104(4) 0.2511(2) 1
O1 O 0.2862(4) -0.0930(4) 0.0673(2) 1
C2 C 0.2217(4) -0.2206(4) 0.0288(2) 1
C3 C 0.2811(4) 0.2810(4) 0.0311(2) 1
O2 O 0.2142(4) 0.4016(4) 0.0742(2) 1
O3 O 0.6297(4) -0.0282(4) 0.1575(2) 1
C4 C 0.4744(4) 0.5875(4) 0.2515(4) 1
O4 O 0.0836(4) -0.2735(4) 0.0586(2) 1
O5 O 0.4203(4) 0.2282(4) 0.0608(2) 1
O6 O 0.6271(4) -0.0218(4) 0.3474(2) 1
Co1 Co 0.000000 0.500000 0.000000 1
Co2 Co 0.500000 0.000000 0.000000 1
H1 H 0.6574(7) 0.4129(7) 0.2653(7) 1
H2 H 0.4933(8) 0.3522(8) 0.1820(5) 1
H3 H 0.2891(10) -0.2913(9) -0.0329(7) 1
H4 H 0.4247(7) 0.0160(8) 0.2465(5) 1
H5 H 0.5094(11) 0.6441(8) 0.3309(7) 1
H6 H 0.3443(7) 0.5889(7) 0.2413(7) 1
H7 H 0.2156(9) 0.2122(8) -0.0355(5) 1
H8 H 0.4837(9) 0.3567(8) 0.3245(5) 1
H9 H 0.5286(13) 0.6489(9) 0.1813(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
Co1 -2.80(2) -0.27(18) 0.88(16) mx,my,mz
Co2 2.80(2) 0.27(18) 0.88(16) mx,my,mz


