# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 24/03/2015 17:37:21
# sull250_labels_modified_vesta.cif

data_5yOhtAoR
_audit_creation_date            2015-03-24
_audit_creation_method          "Bilbao Crystallographic Server"

_citation_journal_abbrev        "Inorganic Chemistry"
_citation_journal_volume        53
_citation_page_first            5674
_citation_page_last             5683
_citation_article_id            ?
_citation_year                  2014
_citation_DOI                   10.1021/ic500443t

loop_
_citation_author_name
"P. Daz-Gallifa"
"O. Fabelo"
"J. Pasan"
"L. Canadillas-Delgado"
"J. Rodriguez-Carvajal"
"F. Lloret"
"M. Julve"
"C. Ruiz-Perez"




_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_Neel_temperature         5
_magn_diffrn_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
;
NPD
positional structure from a measurement at 100K
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep active: equivalence between MSG and irrep assignment
;

_magnetic_space_group_standard_setting  'no'
_parent_space_group.name_H-M              'P -1'
_parent_space_group.IT_number             2

loop_
_magnetic_propagation_vector_seq_id
_magnetic_propagation_vector_kxkykz
k1 '1/2,0,0'

_magnetic_space_group.transform_from_parent_Pp_abc  '2a,b,c;0,0,0'
_magnetic_space_group.transform_to_standard_Pp_abc  '-c,b,a;1/4,0,0'

loop_
_magnetic_atom_site_moment_symmetry_constraints_label
_atom_site_magnetic_moment_symmetry_constraints_mxmymz
Co1 mx,my,mz
Co2 mx,my,mz
Co3 mx,my,mz


_space_group.magn_number_BNS 2.7
_space_group.magn_name_BNS "P_S -1"
_cell_length_a             15.04800
_cell_length_b             9.32000
_cell_length_c             9.74400
_cell_angle_alpha          89.01
_cell_angle_beta           71.16
_cell_angle_gamma          74.82

loop_
_space_group_symop.magn_id
_space_group_symop.magn_operation_xyz
_space_group_symop.magn_operation_mxmymz
1 x,y,z,+1 mx,my,mz
2 -x+1/2,-y,-z,+1 mx,my,mz

loop_
_space_group_symop.magn_centering_id
_space_group_symop.magn_centering_xyz
_space_group_symop.magn_centering_mxmymz
1 x,y,z,+1 mx,my,mz
2 x+1/2,y,z,-1 -mx,-my,-mz

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co1 Co  0.22463 0.17400 0.51141
Co2 Co  0.25000 0.50000 0.50000
Co3 Co  0.25000 0.50000 0.00000
C1 C  0.09025 0.33480 0.99550
C2 C  0.06300 0.32040 0.15730
H2 H  0.02105 0.41870 0.20920
C3 C  0.01575 0.19590 0.22620
H3 H  0.03030 0.11010 0.15480
C4 C  0.14630 0.26090 0.22200
H4 H  0.20495 0.19490 0.14760
C5 C  0.08390 0.16680 0.32100
H5 H  0.04805 0.22090 0.41910
C6 C  0.13845 0.01070 0.33730
C7 C  0.17405 0.37860 0.28940
C8 C  0.40980 0.24510 0.31950
O1 O  0.19220 0.48460 0.21746
O2 O  0.17660 0.36904 0.41924
O3 O  0.04045 0.29570 0.92980
O4 O  0.16125 0.38850 0.93369
O5 O  0.12065 0.89960 0.29690
O6 O  0.20550 0.00493 0.39512
O7 O  0.37615 0.38173 0.36000
O8 O  0.36425 0.14708 0.35756
O9 O  0.24630 0.32601 0.64691
O10 O  0.09110 0.17450 0.66023
O11 O  0.14585 0.71210 0.02760

loop_
_atom_site_moment_label
_atom_site_moment_crystalaxis_x
_atom_site_moment_crystalaxis_y
_atom_site_moment_crystalaxis_z
Co1 -2.62(13) 1.2(3) 1.67(14)
Co2 -2.9(3) 2.3(3) 2.40(18)
Co3 1.78(19) -0.24(1) -3.04(18)

