The H/F substitution strategy can achieve large spontaneous polarization in 1D hybrid perovskite ferroelectrics.
Liu, Jiu-Yang; Lun, Meng-Meng; Wang, Zhi-Jie; Li, Jun-Yi; Ding, Kun; Fu, Da-Wei; Lu, Hai-Feng; Zhang, Yi; Chemical science 15 (2024) 16612–16617; doi:10.1039/d4sc03571b

data_1572606
_publ_section_title
;
 The H/F substitution strategy can achieve large spontaneous polarization
 in 1D hybrid perovskite ferroelectrics.
;
_journal_issue                   40
_journal_name_full               'Chemical science'
_journal_page_first              16612
_journal_page_last               16617
_journal_paper_doi               10.1039/d4sc03571b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'Br5 Pb1.5, 2(C10 N)'
_chemical_formula_sum            'C20 Br5 N2 Pb1.5'
_chemical_formula_weight         978.56
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     direct
_audit_creation_date             2024-04-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-23 deposited with the CCDC.	2024-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.990(14)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.110(3)
_cell_length_b                   9.6090(13)
_cell_length_c                   26.851(4)
_cell_measurement_reflns_used    1790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.9200
_cell_measurement_theta_min      1.8880
_cell_volume                     5702.4(14)
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -74.00 -10.00   0.50    1.00    --   20.00  54.00 -90.00  128
  2  \w     22.00  57.00   0.50    1.00    --   20.00  54.00 -90.00   70
  3  \w     80.00 105.00   0.50    1.00    --   20.00  54.00 -90.00   50
  4  \w    -53.00 103.00   0.50    1.00    --   20.00  54.00 120.00  312
  5  \w    -59.00   7.00   0.50    1.00    --   20.00  54.00  90.00  132
  6  \w     69.00  94.00   0.50    1.00    --   20.00  54.00  90.00   50
  7  \w    -32.00  -7.00   0.50    1.00    --   20.00  54.00-150.00   50
  8  \w     16.00  49.00   0.50    1.00    --   20.00  54.00-150.00   66
  9  \w    -63.00   1.00   0.50    1.00    --   20.00  54.00 -60.00  128
 10  \w    -32.00  46.00   0.50    1.00    --   20.00  54.00-180.00  156
;
_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      0.0271698000
_diffrn_orient_matrix_UB_12      0.0144498000
_diffrn_orient_matrix_UB_13      0.0199373000
_diffrn_orient_matrix_UB_21      -0.0169366000
_diffrn_orient_matrix_UB_22      0.0121837000
_diffrn_orient_matrix_UB_23      0.0177495000
_diffrn_orient_matrix_UB_31      0.0026238000
_diffrn_orient_matrix_UB_32      -0.0713562000
_diffrn_orient_matrix_UB_33      0.0070121000
_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  0.1032
_diffrn_reflns_av_unetI/netI     0.1209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         1.843
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    15.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10805
_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_density_diffrn    2.280
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_refine_diff_density_max         1.683
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.260
_refine_ls_extinction_coef       0.00100(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0648
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0559P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1419
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3063
_reflns_number_total             5021
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03571b2.cif
_cod_data_source_block           (BTAB)PbBr3-293
_cod_depositor_comments
'Adding full bibliography for 1572604--1572606.cif.'
_cod_original_cell_volume        5702.4(13)
_cod_original_formula_sum        'C20 Br5 N2 Pb1.50'
_cod_database_code               1572606
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Restrained distances
 Pb2-Br8
 3.2 with sigma of 0.01
2. Uiso/Uaniso restraints and constraints
Uanis(C5) = Uanis(C11) = Uanis(C24) = Uanis(C12) = Uanis(C16) = Uanis(C13)
Uanis(C19) = Uanis(C37) = Uanis(C8)
3.a Fitted hexagon refined as free rotating group:
 C20(C14,C9,C17,C6,C10), C11(C24,C12,C16,C13,C5)
;
_shelx_res_checksum              2999
_shelx_hkl_checksum              23783
_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 4.606
_oxdiff_exptl_absorpt_empirical_full_min 0.378