#\#CIF_2.0
# Created by the Bilbao Crystallographic Server
# http://www.cryst.ehu.es
# Date: 11/19/2017 16:59:58
# Database entry: 0.131 Mn(N(CN2))2
# Cif-like file for the case 0.131


data_5yOhtAoR
_audit_creation_date            2017-11-19
_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                    'Mn (N (C N2 ))2'
_chemical_formula_weight                 ?
_chemical_melting_point                  ?
_chemical_compound_source                ?
_chemical_absolute_configuration         .


_citation_journal_abbrev        "Physical Review B"
_citation_journal_volume        67
_citation_page_first            ?
_citation_page_last             ?
_citation_article_id            144406
_citation_year                  2003
_citation_DOI                   10.1103/PhysRevB.67.144406

loop_
_citation_author_name
"A. Lappas"
"A.S. Wills"
"M.A. Green"
"K. Prassides"
"M. Kurmoo"






_atomic_positions_source_database_code_ICSD  .
_atomic_positions_source_other               .

_transition_temperature     16
_experiment_temperature     1.7

loop_
_irrep_id
_irrep_dimension
_irrep_small_dimension
_irrep_direction_type
_irrep_action
_irrep_modes_number
_irrep_presence
? ? ? ? ? ? ?

_exptl_crystal_magnetic_properties_details
;
NPD
;

_active_magnetic_irreps_details
;
1k magnetic structure
k-maximal magnetic symmetry (4 possible)
1-dim irrep active
weak FM along b (point group m'mm' in the parent setting). My estimated from macroscopic measurements to be about 0.002. Not observable in the diffraction experiment
;

_parent_space_group.name_H-M_alt  'P  n  n  m'
_parent_space_group.IT_number                       58
_parent_space_group.transform_Pp_abc  'a,b,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  '-b,a,c;0,0,0'


_space_group_magn.number_BNS  58.398
_space_group_magn.name_BNS  "P  n  n'  m'  "
_space_group_magn.point_group_name  "m'm'm"
_space_group_magn.point_group_number  "8.4.27"
_cell_length_a                 6.10960
_cell_length_b                 7.25550
_cell_length_c                 7.57080
_cell_angle_alpha              90.00
_cell_angle_beta               90.00
_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+1/2,y+1/2,-z+1/2,+1
3 -x,-y,-z,+1
4 x+1/2,-y+1/2,z+1/2,+1
5 x+1/2,-y+1/2,-z+1/2,-1
6 -x,-y,z,-1
7 -x+1/2,y+1/2,z+1/2,-1
8 x,y,-z,-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
Mn1 Mn 0.00000 0.00000 0.00000 1
C1 C 0.27320 0.85790 0.35200 1
N1 N 0.21880 0.91070 0.21280 1
N2 N 0.15450 0.28760 0.00000 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
Mn1 5.01(6) 0.0 0.0 mx,my,0

