Dielectric phase transition triggered by the order‒disorder transformation of cyclopropylamine in a layered organic‒inorganic halide perovskite
Han, Shiguo; Liu, Xitao; Zhang, Jing; Ji, Chengmin; Wu, Zhenyue; Tao, Kewen; Wang, Yuyin; Sun, Zhihua; Luo, Junhua; Journal of Materials Chemistry C 6 (2018) 10327–; doi:10.1039/C8TC03517B

data_7237480
_publ_section_title
;
 Dielectric phase transition triggered by the order--disorder
 transformation of cyclopropylamine in a layered organic--inorganic halide
 perovskite
;
_journal_issue                   38
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10327
_journal_paper_doi               10.1039/C8TC03517B
_journal_volume                  6
_journal_year                    2018
_chemical_formula_sum            'C6 H16 Cd Cl4 N2'
_chemical_formula_weight         370.41
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-03-13 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5746(7)
_cell_length_b                   22.852(2)
_cell_length_c                   7.5728(6)
_cell_measurement_reflns_used    1939
_cell_measurement_temperature    280(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      3.57
_cell_volume                     1310.8(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      280(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0317
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            3665
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.227
_exptl_absorpt_coefficient_mu    2.444
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_refine_diff_density_max         1.755
_refine_diff_density_min         -1.429
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         808
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0635
_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^)+(0.1014P)^2^+15.9966P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
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_reflns_Friedel_coverage         0.000
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_reflns_number_total             808
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03517b2.cif
_cod_data_source_block           280k
_cod_original_sg_symbol_Hall     '-C 2bc 2'
_cod_original_sg_symbol_H-M      'C m c a'
_cod_database_code               7237480
_shelxl_version_number           2013-2
_shelx_res_checksum              55468