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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/2/10/12/2101250.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_2101250
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                   13.452(5)
_cell_length_b                   9.631(2)
_cell_length_c                   7.003(2)
_cell_volume                     907.3(5)
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.7
_exptl_absorpt_coefficient_mu    0.64
_cod_data_source_file            cr0474.cif
_cod_original_formula_sum        'Cl5 Fe1 H2 K2 O1'
_cod_database_code               2101250
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 .3538(2) .0023(3) .8540(3) 0.0089(5)
Fe .11410(10) .25 .8061(2) 0.055(2)
Cl(1) .21860(10) .25 1.0785(2) 0.0075(3)
Cl(2) .25250(10) .25 .6043(2) 0.0063(2)
Cl(3) .00620(10) .25 .5326(2) 0.0076(3)
Cl(4) .10447(8) .00376(7) .81410(10) 0.0075(2)
O -.0088(2) .25 .9839(3) .0102(5)
H -.0350(4) .3314(3) 1.0441(5) 0.0280(10)
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) 89.40(10)
O Fe Cl(2) 179.70(10)
O Fe Cl(3) 89.80(10)
O Fe Cl(4) 86.67(4)
O Fe Cl(4)* 86.67(4)
Cl(1) Fe Cl(2) 90.85(8)
Cl(1) Fe Cl(3) 179.21(9)
Cl(1) Fe Cl(4) 90.77(4)
Cl(1) Fe Cl(4)* 90.77(4)
Cl(2) Fe Cl(3) 89.94(7)
Cl(2) Fe Cl(4) 93.32(4)
Cl(2) Fe Cl(4)* 93.32(4)
Cl(3) Fe Cl(4) 89.19(4)
Cl(3) Fe Cl(4)* 89.19(4)
Cl(4) Fe Cl(4) 173.16(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Fe O 2.070(3)
Fe Cl(1) 2.369(2)
Fe Cl(2) 2.337(2)
Fe Cl(3) 2.403(2)
Fe Cl(4) 2.3757(9)
Fe Cl(4)* 2.3757(9)