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#$Date: 2016-09-18 06:05:46 +0300 (Sun, 18 Sep 2016) $
#$Revision: 186636 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/00/81/1008120.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_1008120
loop_
_publ_author_name
'Bourgault, M'
'Ducourant, B'
'Mascherpa Corral, D'
'Fourcade, R'
_publ_section_title
;
Structure cristalline de Na Sb F₃ (N O₃) (H₂ O). Etude de la
liaison hydrogene O-H-X (X=Cl, Br, (N O₃) )
;
_journal_coden_ASTM              JFLCAR
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              305
_journal_page_last               315
_journal_paper_doi               10.1016/S0022-1139(00)81777-7
_journal_volume                  17
_journal_year                    1981
_chemical_formula_structural     'Na Sb F3 (N O3) (H2 O)'
_chemical_formula_sum            'F3 H2 N Na O4 Sb'
_chemical_name_systematic        'Sodium antimony trifluoride nitrate hydrate'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.18(1)
_cell_length_b                   11.505(7)
_cell_length_c                   5.660(3)
_cell_volume                     1183.9
_exptl_crystal_density_meas      3.12
_refine_ls_R_factor_all          0.044
_cod_original_formula_sum        'H2 F3 N Na O4 Sb'
_cod_database_code               1008120
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,-z
-x,1/2+y,1/2-z
1/2-x,-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,z
x,1/2-y,1/2+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
Sb1 Sb3+ 8 c 0.36646(3) 0.60123(4) 0.1620(1) 1. 0 d
Na1 Na1+ 8 c 0.4841(2) 0.1433(3) 0.8183(7) 1. 0 d
F1 F1- 8 c 0.4460(3) 0.6931(5) 0.028(1) 1. 0 d
F2 F1- 8 c 0.4074(3) 0.4699(5) 0.998(1) 1. 0 d
F3 F1- 8 c 0.4387(4) 0.5519(5) 0.402(1) 1. 0 d
O1 O2- 8 c 0.0886(4) 0.6999(6) 0.145(1) 1. 2 d
O2 O2- 8 c 0.2266(5) 0.5698(7) 0.860(2) 1. 0 d
O3 O2- 8 c 0.3284(4) 0.6484(7) 0.757(2) 1. 0 d
O4 O2- 8 c 0.2321(4) 0.6853(8) 0.558(1) 1. 0 d
N1 N5+ 8 c 0.2614(5) 0.6337(7) 0.723(2) 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Sb3+ 3.000
Na1+ 1.000
F1- -1.000
O2- -2.000
N5+ 5.000
