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#$Date: 2022-09-28 14:56:03 +0100 (Wed, 28 Sep 2022) $
#$Revision: 278244 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/12/2101251.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2101251
loop_
_publ_author_name
'Schultz, A. J.'
'Carlin, R. L.'
_publ_section_title
;
 Single-crystal pulsed neutron diffraction structure of the
 antiferromagnet K~2~[FeCl~5~(H~2~O)] with and without applied pressure
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              43
_journal_page_last               47
_journal_paper_doi               10.1107/S0108768194008438
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'K2,Cl5 Fe1 H2 O1'
_chemical_formula_sum            'Cl5 Fe H2 K2 O'
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.391(4)
_cell_length_b                   9.648(2)
_cell_length_c                   6.942(2)
_cell_volume                     896.9(4)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.64
_exptl_absorpt_coefficient_mu    0.64
_cod_data_source_file            cr0474.cif
_cod_original_formula_sum        'Cl5 Fe1 H2 K2 O1'
_cod_database_code               2101251
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 x+1/2,-y+1/2,-z+1/2
4 -x,y+1/2,-z
5 -x,-y,-z
6 x+1/2,y,-z+1/2
7 -x+1/2,y+1/2,z+1/2
8 x,-y+1/2,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
K .3544(2) .0025(2) .8517(3) .0080(4)
Fe .11500(10) .25 .8057(2) .0050(2)
Cl(1) .22020(10) .25 1.0785(2) 0.0071(3)
Cl(2) .25270(10) .25 .6021(2) .0061(2)
Cl(3) .00570(10) .25 .5320(2) .0071(3)
Cl(4) .10489(7) .00392(7) .81450(10) .0072(2)
O -.0081(2) .25 .9857(3) .0094(5)
H -.0356(3) .3311(3) 1.0452(6) .0282(9)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O Fe Cl(1) 89.50(10)
O Fe Cl(2) 179.70(10)
O Fe Cl(3) 89.60(10)
O Fe Cl(4) 86.52(4)
O Fe Cl(4)* 86.52(4)
Cl(1) Fe Cl(2) 90.80(7)
Cl(1) Fe Cl(3) 179.07(8)
Cl(1) Fe Cl(4) 90.75(4)
Cl(1) Fe Cl(4)* 90.75(4)
Cl(2) Fe Cl(3) 90.13(7)
Cl(2) Fe Cl(4) 93.48(4)
Cl(2) Fe Cl(4)* 93.48(4)
Cl(3) Fe Cl(4) 89.19(4)
Cl(3) Fe Cl(4)* 89.19(4)
Cl(4) Fe Cl(4) 172.86(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe O 2.068(3)
Fe Cl(1) 2.361(2)
Fe Cl(2) 2.323(2)
Fe Cl(3) 2.398(2)
Fe Cl(4) 2.3790(10)
Fe Cl(4)* 2.3790(10)