#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/16/2101657.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_2101657
loop_
_publ_author_name
I.P.Swainson
R.J.C.Brown
_publ_section_title
; Refinement of Ammonium Perrhenate Structure using a
 Pseudo-spin Model for the Ammonium Ion
Orientation
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              76
_journal_page_last               81
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'N D4 1+, Re O4 1-'
_chemical_formula_sum            'D4 N O4 Re'
_chemical_formula_weight         272.3
_chemical_name_common            'ammonium perrhenate'
_chemical_name_systematic        ' ammonium rhenium(VII) oxide'
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.00092(16)
_cell_length_b                   6.00092(16)
_cell_length_c                   12.3989(4)
_cell_measurement_temperature    40
_cell_volume                     446.50(3)
_computing_cell_refinement
'GSAS (A.C.Larson and R.B.Von Dreele, Los Alamos Rpt LA-UR-86-748)'
_computing_structure_refinement
'GSAS (A.C.Larson  and R.B.Von Dreele, Los Alamos Rpt LA-UR-86-748)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       '30 element multidetector'
_diffrn_measurement_method       'profile data from 2theta scans'
_diffrn_radiation_monochromator  Si(115)
_diffrn_radiation_source         'NRU reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     1.49978(9)
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.614
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   cylinder
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    61
_refine_ls_number_parameters     46
_refine_ls_shift/esd_max         0.07
_refine_ls_shift/esd_mean        0.00
_[local]_cod_data_source_file    br0049.cif
_[local]_cod_cif_authors_sg_H-M  'I 41/a (origin at -1)'
_[local]_cod_chemical_formula_sum_orig 'D4 N1 O4 Re1'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'room temperature' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_exptl_absorpt_correction_type' tag value
'cylindrical' was replaced with 'cylinder' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2101657
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x+1/2,-y,+z+1/2
-y+3/4,+x+1/4,+z+1/4
+y+3/4,-x+3/4,+z+3/4
-x,-y,-z
+x+1/2,+y,-z+1/2
+y+1/4,-x+3/4,-z+3/4
-y+1/4,+x+1/4,-z+1/4
x+1/2,y+1/2,z+1/2
-y+5/4,x+3/4,z+3/4
-x+1,-y+1/2,z+1
y+5/4,-x+5/4,z+5/4
-x+1/2,-y+1/2,-z+1/2
y-1/4,-x+1/4,-z+1/4
x,y+1/2,-z
-y-1/4,x-1/4,-z-1/4
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N 0.01952 0.01952 0.01288 0.0 0.0 0.0
D 0.04122 0.02781 0.02593 -0.00517 0.000298 -0.00873
Re 0.0078(6) 0.0078(6) 0.0084(10) 0.0 0.0 0.0
O 0.0157(8) 0.0158(9) 0.0119(8) 0.0010(9) 0.0001(6) 0.0040(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
N 0.5 0.75 0.125 0.0173 1.0
D 0.4550(3) 0.61800(9) 0.17273(7) 0.0316 1.0
Re 0.0 0.25 0.125 0.0080 1.0
O 0.2026(3) 0.3748(2) 0.04554(12) 0.0145 1.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
N N 'Larson and Von Dreele, GSAS, Rpt LA-UR-86-748'
D deuterium 'Larson and Von Dreele, GSAS, Rpt LA-UR-86-748'
Re Re 'Larson and Von Dreele, GSAS, Rpt LA-UR-86-748'
O O 'Larson and Von Dreele, GSAS, Rpt LA-UR-86-748'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
O Re O 110.80(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N D 1.0250(10)
Re O 1.735(2)