Refinement of Ammonium Perrhenate Structure Using a Pseudo-Spin Model for the Ammonium Ion Orientation
I.P.Swainson; R.J.C.Brown; Acta Crystallographica Section B 53 (1997) 76–81; doi:10.1107/S0108768196011160

data_2101660
_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_paper_doi               10.1107/S0108768196011160
_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                   6.00301(18)
_cell_length_b                   6.00301(18)
_cell_length_c                   12.4258(4)
_cell_measurement_temperature    100
_cell_volume                     447.78(2)
_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_probe          neutron
_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    60
_refine_ls_number_parameters     46
_refine_ls_shift/esd_max         0.02
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            br0049.cif
_cod_data_source_block           100K
_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 

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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        447.78(4)
_cod_original_sg_symbol_H-M      'I 41/a (origin at -1)'
_cod_original_formula_sum        'D4 N1 O4 Re1'
_cod_database_code               2101660