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_8000283
_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            'C18 Br N2 O12'
_chemical_formula_weight         1548.30
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_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'
_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                   8.4617(6)
_cell_length_b                   8.4617(6)
_cell_length_c                   11.6938(14)
_cell_measurement_reflns_used    2275
_cell_measurement_temperature    435(2)
_cell_measurement_theta_max      30.129
_cell_measurement_theta_min      25.242
_cell_volume                     725.11(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      435(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  Rigaku
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2275
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.129
_diffrn_reflns_theta_min         3.281
_exptl_absorpt_coefficient_mu    4.401
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.546
_exptl_crystal_description       bulk
_exptl_crystal_F_000             513
_refine_diff_density_max         1.751
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.385
_refine_ls_extinction_coef       0.16(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     31
_refine_ls_number_reflns         285
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.254
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.1115
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.2634
_reflns_Friedel_coverage         0.000
_reflns_number_gt                282
_reflns_number_total             285
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b02875_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        725.11(16)
_cod_original_formula_sum
'C54 H0 Br3 N6 O36 (The calculated Z value is usually deviated in the case of disorder.)'
_cod_original_formula_units_Z    1
_cod_database_code               8000283
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              38997
_shelx_hkl_checksum              95921