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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/1/52/99/1529928.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_1529928
loop_
_publ_author_name
'Figgis, B.N.'
'Williams, G.A.'
'Reynolds, P.A.'
'Lehner, N.'
_publ_section_title
;
 The crystal structure of deuterated trans-tetraamminedinitronickel(II) at
 4.2 K by neutron diffraction
;
_journal_name_full               'Australian Journal of Chemistry'
_journal_page_first              993
_journal_page_last               999
_journal_volume                  34
_journal_year                    1981
_chemical_formula_sum            'D12 N6 Ni O4'
_chemical_name_systematic        'Ni (N D3)4 (N O2)2'
_space_group_IT_number           12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 114.82
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.58
_cell_length_b                   6.72
_cell_length_c                   5.863
_cell_volume                     378.342
_citation_journal_id_ASTM        AJCHAS
_cod_data_source_file            Figgis_AJCHAS_1981_714.cif
_cod_data_source_block           D12N6Ni1O4
_cod_original_cell_volume        378.3416
_cod_original_formula_sum        'D12 N6 Ni1 O4'
_cod_database_code               1529928
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
-x,-y,-z
x,-y,z
x+1/2,y+1/2,z
-x+1/2,y+1/2,-z
-x+1/2,-y+1/2,-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
D3 D+1 -0.0164 0.3098 0.2573 1 0.0
Ni1 Ni+2 0 0 0 1 0.0
N2 N-3 0.0654 0.2256 0.2731 1 0.0
D2 D+1 0.1398 0.3169 0.2519 1 0.0
N1 N+3 0.2001 0 -0.0063 1 0.0
D1 D+1 0.108 0.1758 0.4493 1 0.0
O1 O-2 0.309 0 0.1911 1 0.0
O2 O-2 0.2134 0 -0.209 1 0.0
