Disorder of (NH~4~)~3~H(SO~4~)~2~ in the high-temperature phase I
Sohn, Yoo Jung; Sparta, Karine M.; Meven, Martin; Heger, Gernot; Acta Crystallographica Section B 67 (2011) 116–121; doi:10.1107/S0108768111007269

data_2104907
_publ_section_title
;
 Disorder of (NH~4~)~3~H(SO~4~)~2~ in the high-temperature phase I
;
_journal_coeditor_code           EB5009
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              116
_journal_page_last               121
_journal_paper_doi               10.1107/S0108768111007269
_journal_volume                  67
_journal_year                    2011
_chemical_formula_moiety         'H O8 S2, 3(H4 N)'
_chemical_formula_sum            'H13 N3 O8 S2'
_chemical_formula_weight         247.2
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   5.907(3)
_cell_length_b                   5.907(3)
_cell_length_c                   22.570(10)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    413(2)
_cell_measurement_theta_max      12.04
_cell_measurement_theta_min      8.37
_cell_volume                     682.0(6)
_computing_cell_refinement       DIF4N
_computing_data_collection       'DIF4N (modified Linux version of DIF4)'
_computing_data_reduction        'PRON (Scherf, 1998)'
_computing_molecular_graphics    'Atoms 5.1'
_computing_publication_material
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_computing_structure_refinement
'Jana2006 (Petricek, Dusek & Palatinus, 2006)'
_diffrn_ambient_temperature      413(2)
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measurement_device       '4-circle diffractometer'
_diffrn_measurement_device_type  'single-crystal diffractometer HEiDi'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Cu (420)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'nuclear reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.555
_diffrn_reflns_av_R_equivalents  0.0645
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '480 min'
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_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.805(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
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_exptl_crystal_size_max          3
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          3
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_refine_ls_R_factor_gt           0.0556
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_refine_ls_shift/su_mean         0.0085
_refine_ls_structure_factor_coef Fsqd
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_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-R 3;-2"'
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