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#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/35/4343586.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_4343586
loop_
_publ_author_name
'Simmons, C.'
'Hitchman, M.A.'
'Stratemeier, H.'
'Astley, T.'
_publ_section_title
;
 Effect of Zn substitution on the crystal structure of (N D4)2 (Cu (Zn)
 (D2 O)6) (S O4)2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4651
_journal_page_last               4653
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'Cu0.966 D20 N2 O14 S2 Zn0.034'
_chemical_name_systematic        '(N D4)2 (Cu0.966 Zn0.034 (D2 O)6) (S O4)2'
_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                 106.22
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.208
_cell_length_b                   12.4027
_cell_length_c                   6.274
_cell_volume                     687.996
_citation_journal_id_ASTM        INOCAJ
_cod_data_source_file            Simmons_INOCAJ_2000_1127.cif
_cod_data_source_block           D20Cu0.966N2O14S2Zn0.034
_cod_original_cell_volume        687.9963
_cod_original_sg_symbol_Hall     '-P 2ybc (z,y,-x)'
_cod_original_formula_sum        'D20 Cu0.966 N2 O14 S2 Zn0.034'
_cod_database_code               4343586
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
D4 D+1 0.151 0.428 0.348 1 0.0
D5 D+1 0.202 0.098 0.282 1 0.0
O4 O-2 0.3874 0.1777 0.9572 1 0.0
N1 N-3 0.1339 0.3495 0.3603 1 0.0
D1 D+1 0.091 0.325 0.249 1 0.0
S1 S+6 0.40704 0.13947 0.7442 1 0.0
D9 D+1 -0.087 -0.063 0.301 1 0.0
O2 O-2 0.5464 0.0772 0.7795 1 0.0
O7 O-2 -0.0029 -0.0652 0.2842 1 0.0
D8 D+1 0.854 0.177 0.012 1 0.0
O3 O-2 0.2776 0.0704 0.6304 1 0.0
Zn1 Zn+2 0 0 0 0.034 0.0
D3 D+1 0.104 0.345 0.456 1 0.0
D2 D+1 0.224 0.295 0.401 1 0.0
D7 D+1 0.754 0.106 -0.038 1 0.0
Cu1 Cu+2 0 0 0 0.966 0.0
D6 D+1 0.227 0.121 0.12 1 0.0
O1 O-2 0.4117 0.2328 0.5994 1 0.0
O5 O-2 0.1714 0.1147 0.1732 1 0.0
O6 O-2 0.8341 0.1096 0.0332 1 0.0
D10 D+1 0.028 0.875 0.306 1 0.0
