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_1572604
_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         'Br3 Pb, C10 H15 F N'
_chemical_formula_sum            'C10 H15 Br3 F N Pb'
_chemical_formula_weight         615.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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                 101.973(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.977(5)
_cell_length_b                   8.9117(16)
_cell_length_c                   7.7036(15)
_cell_measurement_reflns_used    8280
_cell_measurement_temperature    273.00
_cell_measurement_theta_max      29.57
_cell_measurement_theta_min      3.47
_cell_volume                     1610.3(5)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.00
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            45600
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         42.060
_diffrn_reflns_theta_min         2.445
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.909
_exptl_absorpt_correction_T_max  0.7483
_exptl_absorpt_correction_T_min  0.4057
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1374 before and 0.0767 after correction.
The Ratio of minimum to maximum transmission is 0.5422.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.537
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_refine_diff_density_max         1.609
_refine_diff_density_min         -1.077
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details
;
 Flack x determined using 2036 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_extinction_coef       0.00226(16)
_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   0.957
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         11292
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0347
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0845
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.990
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5622
_reflns_number_total             11292
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc03571b2.cif
_cod_data_source_block           mo_(3-F-BTAB)PbBr3_a_273
_cod_depositor_comments
'Adding full bibliography for 1572604--1572606.cif.'
_cod_original_cell_volume        1610.2(5)
_cod_database_code               1572604
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C8(H8)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              24722
_shelx_hkl_checksum              66626
_olex2_submission_special_instructions 'No special instructions were received'