Dynamic proton disorder and the II‒I structural phase transition in (NH~4~)~3~H(SO~4~)~2~
Sohn, Yoo Jung; Loose, Anja; Merz, Michael; Sparta, Karine; Klapper, Helmut; Heger, Gernot; Acta Crystallographica Section B 65 (2009) 36–44; doi:10.1107/S0108768108041876

data_2104290
_publ_section_title
;
 Dynamic proton disorder and the II--I structural phase transition in
 (NH~4~)~3~H(SO~4~)~2~
;
_journal_coeditor_code           GW5001
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              36
_journal_page_last               44
_journal_paper_doi               10.1107/S0108768108041876
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'H O8 S2, 3(H4 N)'
_chemical_formula_sum            'H13 N3 O8 S2'
_chemical_formula_weight         247.25
_chemical_melting_point          0
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 101.83(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.429(8)
_cell_length_b                   5.861(3)
_cell_length_c                   10.167(5)
_cell_measurement_reflns_used    13
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.59
_cell_measurement_theta_min      17.33
_cell_volume                     899.9(8)
_computing_cell_refinement       DIF4N
_computing_data_collection
'DIF4N (modified Linux version of DIF4; Stoe & Cie, 1991)'
_computing_data_reduction        'PRON (Scherf, 1998)'
_computing_molecular_graphics    'Atoms 5.1'
_computing_publication_material  ???
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.89
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device_type  'four circle diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.87238
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1169
_diffrn_reflns_theta_full        37.47
_diffrn_reflns_theta_max         37.47
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             126
_exptl_crystal_size_max          3
_exptl_crystal_size_mid          3
_exptl_crystal_size_min          3
_exptl_crystal_size_rad          0
_refine_diff_density_max         1.109
_refine_diff_density_min         -1.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.981
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1143
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.981
_refine_ls_R_factor_gt           0.0936
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+7.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                770
_reflns_number_total             1143
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gw5001.cif
_cod_data_source_block           split
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2104290
_cod_database_fobs_code          2104290