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_1565640
_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_moiety         'Cl O4, C3 H8 N'
_chemical_formula_sum            'C3 H8 Cl N O4'
_chemical_formula_weight         157.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28d0d3
_audit_creation_date             2021-04-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-16 deposited with the CCDC.	2021-12-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.57(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.100(2)
_cell_length_b                   8.269(2)
_cell_length_c                   9.997(3)
_cell_measurement_reflns_used    995
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.6410
_cell_measurement_theta_min      2.4990
_cell_volume                     660.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9467
_diffrn_measured_fraction_theta_max 0.9414
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w      3.00  28.00   0.50    0.70    --   20.00  54.00   0.00   50
  2  \w     62.00 110.00   0.50    0.70    --   20.00  54.00   0.00   96
  3  \w    -73.00 -32.00   0.50    0.70    --   20.00  54.00 -90.00   82
  4  \w     -9.00  26.00   0.50    0.70    --   20.00  54.00 -90.00   70
  5  \w     66.00  92.00   0.50    0.70    --   20.00  54.00 -90.00   52
  6  \w    -74.00 107.00   0.50    0.70    --   20.00  54.00-150.00  362
  7  \w    -62.00 -37.00   0.50    0.70    --   20.00  54.00 -60.00   50
  8  \w     66.00  92.00   0.50    0.70    --   20.00  54.00 -60.00   52
  9  \w      4.00  59.00   0.50    0.70    --   20.00  54.00-120.00  110
 10  \w     75.00 100.00   0.50    0.70    --   20.00  54.00-120.00   50
 11  \w    -72.00 -46.00   0.50    0.70    --   20.00  54.00   0.00   52
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0029371000
_diffrn_orient_matrix_UB_12      0.0855030000
_diffrn_orient_matrix_UB_13      -0.0046781000
_diffrn_orient_matrix_UB_21      -0.0244582000
_diffrn_orient_matrix_UB_22      -0.0050955000
_diffrn_orient_matrix_UB_23      -0.0713207000
_diffrn_orient_matrix_UB_31      -0.0853220000
_diffrn_orient_matrix_UB_32      0.0045691000
_diffrn_orient_matrix_UB_33      0.0080386000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5242
_diffrn_reflns_theta_full        30.1788
_diffrn_reflns_theta_max         30.18
_diffrn_reflns_theta_min         2.55
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.5850
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             328.8085
_refine_diff_density_max         0.6511
_refine_diff_density_min         -0.8572
_refine_diff_density_rms         0.1678
_refine_ls_d_res_high            0.7069
_refine_ls_d_res_low             7.9872
_refine_ls_goodness_of_fit_ref   0.9533
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    12
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.9533
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1403P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2248
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              13
_reflns_limit_l_min              0
_reflns_number_gt                1099
_reflns_number_total             1847
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1nr04851a2.cif
_cod_data_source_block           exp_332-hbaclo4
_cod_depositor_comments
'Adding full bibliography for 1565640--1565641.cif.'
_cod_original_cell_volume        660.2(3)
_cod_database_code               1565640
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b)
2.c Idealised Me refined as rotating group:
 N9(H9a,H9b,H9c)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.742
_oxdiff_exptl_absorpt_empirical_full_min 0.495