Above-room-temperature molecular ferroelectric and fast switchable dielectric of diisopropylammonium perchlorate
Kaige Gao; Minqiang Gu; Xiangbiao Qiu; X. N. Ying; Heng-Yun Ye; Yi Zhang; Jinglan Sun; Xiangjian Meng; F. M. Zhang; Di Wu; Hong-Ling Cai; X. S. Wu; Journal of Materials Chemistry C 2 (2014) 9957–9963; doi:10.1039/C4TC01882F

data_7233938
_publ_section_title
;
 Above-room-temperature molecular ferroelectric and fast switchable
 dielectric of diisopropylammonium perchlorate
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9957
_journal_page_last               9963
_journal_paper_doi               10.1039/C4TC01882F
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'C6 H16 Cl N O4'
_chemical_formula_weight         201.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2014-09-24T17:28
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2014-09-24T17:28  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 118.590(24)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.662(9)
_cell_length_b                   8.7860(5)
_cell_length_c                   16.671(4)
_cell_measurement_temperature    383
_cell_volume                     2271.5(14)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      383
_diffrn_radiation_polarisn_ratio 0.7
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_pd_block_id                     2014-09-24T17:28|I||
_pd_calc_method                  'Rietveld Refinement'
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        69.98
_pd_meas_2theta_range_min        5.0
_pd_meas_number_of_points        3250
_pd_phase_name                   'from K:/gsas/MyWork/DIPA-ClO4/70C/bc3050.cif'
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        69.98
_pd_proc_2theta_range_min        5.0
_pd_proc_info_datetime           2014-09-24T17:28:19
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 2 with  9 terms.
 Cosine Fourier series
      1:    154.044     2:    48.8714     3:    7.56067     4:   -22.6652
      5:    17.3925     6:   -9.94049     7:   -15.1558     8:    15.1855
      9:   -18.7188
;
_pd_proc_ls_peak_cutoff          0.00500
_pd_proc_ls_pref_orient_corr
;   March-Dollase
 AXIS  1 Ratio=     0.060 Frac     0.000  h= 0.000  k= 0.000  l= 2.000
 AXIS  2 Ratio=     8.560 Frac     0.058  h= 2.000  k= 0.000  l=-2.000
 AXIS  3 Ratio=     0.076 Frac     0.011  h= 0.000  k= 2.000  l= 2.000
 AXIS  4 Ratio=     0.099 Frac     0.011  h= 0.000  k= 1.000  l= 2.000
 AXIS  5 Ratio=     0.278 Frac     0.646  h= 1.000  k= 1.000  l= 3.000
 AXIS  6 Ratio=     0.079 Frac     0.035  h= 2.000  k= 2.000  l=-1.000
 AXIS  7 Ratio=     8.354 Frac     0.017  h= 0.000  k= 0.000  l= 4.000
 AXIS  8 Ratio=     1.058 Frac     0.221  h= 0.000  k= 1.000  l= 4.000
 Prefered orientation correction range: Min=   0.33237, Max=  35.47228
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  752.528 #2(GV)   = -260.757 #3(GW)   =   16.339
 #4(LX)   =    0.000 #5(LY)   =    4.774 #6(trns) =   13.825
 #7(asym) =   4.5163 #8(shft) =  -9.7733 #9(GP)   =   11.341
 #10(stec)=    16.97 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.037 #14(L22) =    0.017 #15(L33) =    0.000
 #16(L12) =    0.012 #17(L13) =    0.010 #18(L23) =   -0.005
 Peak tails are ignored  where the intensity is below 0.0050 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0848
_pd_proc_ls_prof_wR_expected     0.0621
_pd_proc_ls_prof_wR_factor       0.1210
_pd_proc_number_of_points        3250
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   1.96
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_restraints     0
_refine_ls_R_Fsqd_factor         0.30115
_refine_ls_shift/su_max          1.09
_refine_ls_shift/su_mean         0.10
_reflns_d_resolution_high        1.343
_reflns_d_resolution_low         15.509
_reflns_limit_h_max              13
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              -12
_reflns_number_total             1961
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_original_cell_volume        2271.6(13)
_cod_database_code               7233938
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000