[C7H14NO][ClO4]: order‒disorder structural change induced sudden switchable dielectric behaviour at room temperature
Fan, Guang-Meng; Gao, Ji-Xing; Shi, Chao; Yu, Hui; Ye, Le; Jiang, Jia-Ying; Shuai, Cijun; Zhang, Yi; Ye, Heng-Yun; CrystEngComm 20 (2018) 7058–; doi:10.1039/C8CE01461B

data_7231662
_publ_section_title
;
 [C7H14NO][ClO4]: order--disorder structural change induced sudden
 switchable dielectric behaviour at room temperature
;
_journal_issue                   44
_journal_name_full               CrystEngComm
_journal_page_first              7058
_journal_paper_doi               10.1039/C8CE01461B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C7 H14 Cl N O5'
_chemical_formula_weight         227.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-09-12 deposited with the CCDC.
2018-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7255(6)
_cell_length_b                   8.2616(6)
_cell_length_c                   10.4236(7)
_cell_measurement_reflns_used    5091
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      24.994
_cell_measurement_theta_min      2.615
_cell_volume                     1009.75(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5091
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.615
_exptl_absorpt_coefficient_mu    0.376
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             480.0
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0956
_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^)+(0.2900P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3086
_refine_ls_wR_factor_ref         0.3265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                834
_reflns_number_total             955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01461b2.cif
_cod_data_source_block           LT
_cod_depositor_comments
'Adding full bibliography for 7231662--7231663.cif.'
_cod_database_code               7231662
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              57677