Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase transitions
Sohn, Yoo Jung; Sparta, Karine M.; Prinz, Sebastian; Meven, Martin; Roth, Georg; Heger, Gernot; Acta Crystallographica Section B 69 (2013) 336–343; doi:10.1107/S2052519213013092

data_2105488
_publ_section_title
;
 Proton ordering in (NH~4~)~3~H(SO~4~)~2~ at low-temperature phase
 transitions
;
_journal_coeditor_code           HW5024
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              336
_journal_page_last               343
_journal_paper_doi               10.1107/S2052519213013092
_journal_volume                  69
_journal_year                    2013
_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           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.46(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.538(8)
_cell_length_b                   11.641(6)
_cell_length_c                   10.085(5)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    138.5
_cell_measurement_theta_max      26.60
_cell_measurement_theta_min      15.32
_cell_volume                     1787.8(16)
_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)'
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_diffrn_measured_fraction_theta_full 0.98
_diffrn_measurement_device       'single-crystal diffractometer HEiDi'
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Cu (220)'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source         'nuclear reactor'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.87
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_diffrn_reflns_limit_h_min       -17
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_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  '240 min'
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_exptl_absorpt_coefficient_mu    0.002
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.837(2)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
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_exptl_crystal_size_max          3
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'B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)'
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_R_factor_gt           0.0832
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_refine_ls_shift/su_mean         0.0029
_refine_ls_structure_factor_coef Fsqd
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_refine_ls_weighting_scheme      sigma
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