Two-dimensional organic–inorganic hybrid perovskite ferroelastics: (PEA)2[CdCl4], (3-FPEA)2[CdCl4], and (4-FPEA)2[CdCl4]
Yue, Zhi-Yuan; Luo, Wang; Wang, Na; Li, Hua-Kai; Xu, Ze-Jiang; Feng, Yan; Shi, Chao; Ye, Heng-Yun; Miao, Le-Ping; CrystEngComm 25 (2023) 1270–1275; doi:10.1039/D2CE01390H

data_7246224
_publ_section_title
;
 Two-dimensional organic--inorganic hybrid perovskite ferroelastics:
 (PEA)2[CdCl4], (3-FPEA)2[CdCl4], and (4-FPEA)2[CdCl4]
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1270
_journal_page_last               1275
_journal_paper_doi               10.1039/D2CE01390H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         '4(Cd0.25 Cl), 2(C8 F N)'
_chemical_formula_sum            'C16 Cd Cl4 F2 N2'
_chemical_formula_weight         512.39
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_audit_creation_date             2022-12-29
_audit_creation_method
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_audit_update_record
;
2022-12-30 deposited with the CCDC.	2023-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.2977(2)
_cell_length_b                   5.2977(2)
_cell_length_c                   40.592(3)
_cell_measurement_reflns_used    4273
_cell_measurement_temperature    408.01(10)
_cell_measurement_theta_max      30.2470
_cell_measurement_theta_min      2.9950
_cell_volume                     1139.24(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      408.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.854
_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     15.00  66.00   0.50    0.53    --   -5.39  77.00-128.00  102
  2  \w    -16.00  34.00   0.50    0.53    --    4.92 -99.00 -90.00  100
  3  \w    -12.00  37.00   0.50    0.53    --    4.92 -99.00 -30.00   98
  4  \w    -62.00  17.00   0.50    0.53    --   -5.39 -77.00 105.00  158
  5  \w    -18.00   7.00   0.50    0.53    --    4.92 -99.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0085
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            5062
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.793
_diffrn_reflns_theta_min         2.007
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.270
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         618
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.407
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0505
_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^)+(0.1048P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                522
_reflns_number_total             618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01390h5.cif
_cod_data_source_block           3_408k
_cod_depositor_comments
'Adding full bibliography for 7246220--7246225.cif.'
_cod_original_cell_volume        1139.23(11)
_cod_database_code               7246224
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.972
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1. Restrained distances
 C1-C2 = C2-C3
 1.4 with sigma of 0.02
 C1-C3
 2.425 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C4 \\sim C6 \\sim N1 \\sim C5 \\sim C3 \\sim C2 \\sim C1 \\sim F1: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C4) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C5) \\sim
Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(F1)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Cd1) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3. Others
 Fixed Sof: C6(0.125) C4(0.125) N1(0.125) C1(0.125) F1(0.125) C2(0.25)
 C5(0.125) C3(0.25)
;
_shelx_res_checksum              94214
_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
;