Large dielectric switch effects induced by an order-disorder transformation in cyclopropylamine perchlorate crystals.
Gao, Zhangran; Wu, Yuying; Jiao, Shulin; Tang, Zheng; Sun, Xiaofan; Li, Dong; Cai, Hong-Ling; Wu, X. S.; Nanoscale 14 (2022) 675–679; doi:10.1039/d1nr04851a

data_1565641
_publ_section_title
;
 Large dielectric switch effects induced by an order-disorder
 transformation in cyclopropylamine perchlorate crystals.
;
_journal_issue                   3
_journal_name_full               Nanoscale
_journal_page_first              675
_journal_page_last               679
_journal_paper_doi               10.1039/d1nr04851a
_journal_volume                  14
_journal_year                    2022
_chemical_formula_sum            'C3 H8 Cl N O4'
_chemical_formula_weight         157.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.683(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.9117(4)
_cell_length_b                   8.1838(6)
_cell_length_c                   8.0560(8)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      26.6410
_cell_measurement_theta_min      2.4990
_cell_volume                     319.21(5)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.843
_diffrn_measurement_device_type  'Rigaku Saturn 924 diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.843
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2624
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.841
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.986
_diffrn_reflns_theta_min         2.565
_exptl_absorpt_coefficient_mu    0.540
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             148
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1114P)^2^+0.3162P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1734
_refine_ls_wR_factor_ref         0.1923
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.839
_reflns_number_gt                1107
_reflns_number_total             1338
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nr04851a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1565640--1565641.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1565641
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              41485