#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 03/03/2023

data_5yOhtAoR
_audit_creation_date            2023-03-03
_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                    "Cs1 Co2 Mo2 O9 H1"
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         ?


_citation_journal_abbrev        "Mater. Chem. Front."
_citation_journal_volume        .
_citation_page_first            .
_citation_page_last             .
_citation_article_id            .
_citation_year                  2023
_citation_DOI                   10.1039/d2qm01272c

loop_
_citation_author_name
"L. D. Sanjeewa"
"V. O. Garlea"
"R. S. Fishman"
"M. Foroughian"
"L. Yin"
"J. Xing"
"D. S. Parker"
"T. M. Smith Pellizzeri"
"A. S. Sefat"
"J. W. Kolis"

_temperature_position_structure         293
_temperature_atom_positions             .
_temperature_non-magn_atom_positions    .
_temperature_cell_parameters            .

_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     5
_experiment_temperature     2

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
mY1+ 1 1 . primary 4 .

_exptl_crystal_magnetic_properties_details
;
NPD
Positional structure from a determination at room temperature. The figure in the article is inconsistent with the positional structure reported in the same publication. This latter has been assumed correct.
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry
1-dim irrep
;

_parent_space_group.name_H-M_alt  'P 2_1/m'
_parent_space_group.IT_number                       11
_parent_space_group.transform_Pp_abc  'a,b,c;0,0,0'

loop_
_parent_propagation_vector.id
_parent_propagation_vector.kxkykz
k1 [1/2 0 0]

_parent_space_group.child_transform_Pp_abc  '2a,b,c;0,0,0'
_space_group_magn.transform_BNS_Pp_abc  'a,b,c;0,0,0'

_space_group_magn.number_BNS  11.55
_space_group_magn.name_BNS  "P_a 2_1/m"
_space_group_magn.point_group_name  "2/m1'"
_space_group_magn.point_group_number  "5.2.13"
_cell_length_a                 16.44680
_cell_length_b                 6.04290
_cell_length_c                 9.09560
_cell_angle_alpha              90.00
_cell_angle_beta               99.54
_cell_angle_gamma              90.00

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

loop_
_space_group_symop_magn_centering.id
_space_group_symop_magn_centering.xyz
1 x,y,z,+1 
2 x+1/2,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
Cs1 Cs 0.20597 0.25000 0.29973 1
Co1 Co 0.055315 0.75000 0.73208 1
Co2 Co 0.00000 0.00000 0.50000 1
Mo1 Mo 0.43572 0.25000 0.65061 1
Mo2 Mo 0.16038 0.25000 0.84493 1
O1 O 0.42750 0.25000 0.03930 1
O2 O 0.47905 0.25000 0.48820 1
O3 O 0.03395 0.50630 0.23950 1
O4 O 0.14100 0.48880 0.73400 1
O5 O 0.09185 0.25000 0.98210 1
O6 O 0.32945 0.25000 0.60400 1
O7 O 0.26250 0.25000 0.93190 1
H1 H 0.37550 0.25000 0.98600 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 0.0 1.3(1) 0.0 0,my,0 1.3(1) ? ?
Co2 -1.9(1) -3.10(4) 0.5(2) mx,my,mz 3.7(1) ? ?

