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#$Date: 2025-08-19 22:00:13 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301809 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/04/2310448.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_2310448
loop_
_publ_author_name
'Montgomery, H.'
'Chastain, R.V.'
'Natt, J.J.'
'Witkowska, A.M.'
'Lingafelter, E.C.'
_publ_section_title
;
 The Crystal Structure of Tutton's Salts. VI. Vanadium(II), Iron(II) and
 Cobalt(II) Ammonium Sulfate Hexahydrates
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              775
_journal_page_last               780
_journal_volume                  22
_journal_year                    1967
_chemical_formula_sum            'Fe H20 N2 O14 S2'
_chemical_name_systematic        'Fe (N H4)2 (S O4)2 (H2 O)6'
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.8
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.32
_cell_length_b                   12.65
_cell_length_c                   6.24
_cell_volume                     704.284
_citation_journal_id_ASTM        ACCRA9
_cod_data_source_file            Montgomery_ACCRA9_1967_1085.cif
_cod_data_source_block           H20Fe1N2O14S2
_cod_original_cell_volume        704.2841
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'H20 Fe1 N2 O14 S2'
_cod_database_code               2310448
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,-z
-x,-y,-z
x-1/2,-y-1/2,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
H8 H+1 -0.148 0.188 0.004 1 0.0
H5 H+1 0.204 0.081 0.319 1 0.0
O5 O-2 0.1742 0.1079 0.1722 1 0.0
H6 H+1 0.241 0.119 0.064 1 0.0
H7 H+1 -0.256 0.087 -0.054 1 0.0
H4 H+1 0.168 0.415 0.362 1 0.0
H2 H+1 0.218 0.288 0.417 1 0.0
Fe1 Fe+2 0 0 0 1 0.0
S1 S+6 0.4068 0.1372 0.7417 1 0.0
O7 O-2 -0.0001 -0.0702 0.3027 1 0.0
O2 O-2 0.5462 0.0783 0.7853 1 0.0
O6 O-2 -0.1637 0.1129 0.0289 1 0.0
H1 H+1 0.061 0.323 0.208 1 0.0
H9 H+1 -0.144 -0.047 0.306 1 0.0
O3 O-2 0.2799 0.0673 0.6284 1 0.0
O4 O-2 0.3848 0.1769 0.9532 1 0.0
H3 H+1 0.069 0.341 0.446 1 0.0
H10 H+1 0.028 -0.144 0.341 1 0.0
O1 O-2 0.4083 0.2275 0.5896 1 0.0
N1 N-3 0.1331 0.35 0.3609 1 0.0
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168326976
