Successive high-temperature phase transitions triggered dielectric switching in a one-dimensional hybrid perovskite with blue emission
Hua, Xiu-Ni; Cai, Zhuoer; Huang, Tian-Tian; Cui, Jing-Han; Shi, Xian; Zhang, Xiang; Zhang, Yinan; Chen, Jian; Xu, Kai; Duan, Hai-Bao; CrystEngComm 26 (2024) 3325–3330; doi:10.1039/D4CE00415A

data_7248755
_publ_section_title
;
 Successive high-temperature phase transitions triggered dielectric
 switching in a one-dimensional hybrid perovskite with blue emission
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              3325
_journal_page_last               3330
_journal_paper_doi               10.1039/D4CE00415A
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'Cd Cl3, C7 H16 N'
_chemical_formula_sum            'C7 H16 Cd Cl3 N'
_chemical_formula_weight         332.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-15
_audit_creation_method
;FinalCif V128 by Daniel Kratzert, Freiburg 2023, 
https://dkratzert.de/finalcif.html
;
_audit_update_record
;
2024-04-13 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5694(14)
_cell_length_b                   24.091(4)
_cell_length_c                   6.6715(12)
_cell_measurement_reflns_used    4270
_cell_measurement_temperature    448.00
_cell_measurement_theta_max      27.427
_cell_measurement_theta_min      3.054
_cell_volume                     1216.6(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      448.00
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            11619
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.426
_diffrn_reflns_theta_min         3.491
_diffrn_source_current           1.6
_diffrn_source_power             0.08
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    2.408
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4049
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1437 before and 0.0616 after correction.
The Ratio of minimum to maximum transmission is 0.5431.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         810
_refine_ls_number_restraints     149
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0569P)^2^+0.2320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0853
_refine_ls_wR_factor_ref         0.0898
_reflns_Friedel_coverage         0.000
_reflns_number_gt                671
_reflns_number_total             810
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00415a2.cif
_cod_data_source_block           116hxn1448k_0m
_cod_depositor_comments
'Adding full bibliography for 7248752--7248755.cif.'
_cod_database_code               7248755
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-C6 = C5-C4 = C6-C1 = C1-C2 = C2-C3 = C3-C4
 1.54 with sigma of 0.02
 N1-C1
 1.51 with sigma of 0.001
 C7-C4
 1.528 with sigma of 0.001
 C5-C1 = C5-C3 = C6-C2 = C1-C3 = C2-C4
 2.54 with sigma of 0.04
 N1-C6
 2.442 with sigma of 0.001
 N1-C2
 2.442 with sigma of 0.001
 C3-C7
 2.51 with sigma of 0.01
 C7-C5
 2.51 with sigma of 0.01
 C5-C6 \\sim C6-C1 \\sim C1-C2 \\sim C2-C3 \\sim C3-C4 \\sim C4-C5
 with sigma of 0.02
 C5-C3 \\sim C1-C3 \\sim C6-C4 \\sim C6-C2 \\sim C2-C4 \\sim C5-C1
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C5 \\sim C6 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C7 \\sim C2 \\sim C1 \\sim C3 \\sim N1 \\sim C6 \\sim C4 \\sim C5: within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
4. Rigid body (RIGU) restrains
 C5, C6, C1, C2, C3, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C2, C1, C3, N1, C6, C4, C5
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: C7(0.25) H7A(0.25) H7C(0.25) H7B(0.25) N1(0.25) H1C(0.25)
 H1A(0.25) H1B(0.25) C5(0.25) H5A(0.25) H5B(0.25) C6(0.25) H6A(0.25) H6B(0.25)
 C1(0.25) H1(0.25) C2(0.25) H2B(0.25) H2A(0.25) C3(0.25) H3A(0.25) H3B(0.25)
 C4(0.25) H4(0.25)
6.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C2(H2B,H2A), C3(H3A,H3B)
6.c Idealised Me refined as rotating group:
 C7(H7A,H7C,H7B), N1(H1C,H1A,H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              3541
_shelx_hkl_checksum              66988