High-Temperature Molecular Ferroelectric Tris(2-hydroxyethyl) Ammonium Bromide with Dielectric Relaxation.
Tang, Zheng; Gao, Kai-Ge; Sun, Xiao-Fan; Yang, Xing-Ming; Wu, Yi-Zhang; Gao, Zhang-Ran; Cai, Hong-Ling; Wu, X. S.; The journal of physical chemistry letters  (2019) 6650–6655; doi:10.1021/acs.jpclett.9b02875

data_8000282
_publ_section_title
;
 High-Temperature Molecular Ferroelectric Tris(2-hydroxyethyl) Ammonium
 Bromide with Dielectric Relaxation.
;
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              6650
_journal_page_last               6655
_journal_paper_doi               10.1021/acs.jpclett.9b02875
_journal_year                    2019
_chemical_formula_sum            'C6 H13 Br N O3'
_chemical_formula_weight         227.07
_space_group_crystal_system      trigonal
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.4155(6)
_cell_length_b                   8.4155(6)
_cell_length_c                   11.6376(8)
_cell_measurement_reflns_used    2395
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.404
_cell_measurement_theta_min      25.242
_cell_volume                     713.76(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2395
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.407
_diffrn_reflns_theta_min         3.298
_exptl_absorpt_coefficient_mu    4.285
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_description       bulk
_exptl_crystal_F_000             354
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.94(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         434
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0436
_refine_ls_wR_factor_ref         0.0436
_reflns_Friedel_coverage         0.977
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                434
_reflns_number_total             434
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02875_si_004.cif
_cod_data_source_block           1
_cod_original_cell_volume        713.76(11)
_cod_original_formula_sum
'C6 H13 Br1 N1 O3 (Because of the disorder situation, the three hydrogen atoms which should be connected with C2 are difficult to be added.)'
_cod_database_code               8000282
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              26050
_shelx_hkl_checksum              66513