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#$Date: 2025-08-18 13:21:50 +0100 (Mon, 18 Aug 2025) $
#$Revision: 301771 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/81/1008111.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1008111
loop_
_publ_author_name
'Smith, H G'
'Levy, H A'
_publ_section_title
;
Neutron Diffraction Study of Ammonium Perchlorate
;
_journal_coden_ASTM              ACCRA9
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              1201
_journal_page_last               1206
_journal_paper_doi               10.1107/S0365110X62003205
_journal_volume                  15
_journal_year                    1962
_chemical_formula_structural     '(N H4) Cl O4'
_chemical_formula_sum            'Cl H4 N O4'
_chemical_name_systematic        'Ammonium chlorate(VII)'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_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                   9.2
_cell_length_b                   5.82
_cell_length_c                   7.45
_cell_volume                     398.9
_refine_ls_R_factor_all          0.08
_cod_original_formula_sum        'H4 Cl N O4'
_cod_database_code               1008111
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2-z
-x,1/2+y,-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2+z
x,1/2-y,z
1/2+x,y,1/2-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
N1 N3- 4 c 0.182(1) 0.75 0.166(1) 1. 4 d
Cl1 Cl7+ 4 c 0.432(1) 0.25 0.193(1) 1. 0 d
O1 O2- 4 c 0.314(2) 0.25 0.061(1) 1. 0 d
O2 O2- 4 c 0.570(1) 0.25 0.107(2) 1. 0 d
O3 O2- 8 d 0.418(1) 0.053(2) 0.303(1) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
N3- -3.000
Cl7+ 7.000
O2- -2.000
H1+ 1.000
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 24639