2D Chiral Organic Salts with Large Piezoelectric Response
Lv, Hui-Peng; Liao, Zhi-Lin; Gao, Di; Jiang, Kai-Wen; Yu, Si-Qi; Lei, Yi; Liu, Jian-Chun; Geng, Yi-Zhuo; Ai, Yong; Li, Peng-Fei; Qin, Yan; Chen, Xiao-Gang; Materials Horizons  (2026) –; doi:10.1039/D6MH00256K

data_1577023
_publ_section_title
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 2D Chiral Organic Salts with Large Piezoelectric Response
;
_journal_name_full               'Materials Horizons'
_journal_paper_doi               10.1039/D6MH00256K
_journal_year                    2026
_chemical_formula_moiety         'C8 H11 Br N, Cl'
_chemical_formula_sum            'C8 H11 Br Cl N'
_chemical_formula_weight         236.54
_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2025-12-17 deposited with the CCDC.	2026-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.4511(12)
_cell_length_b                   14.2516(11)
_cell_length_c                   7.4067(6)
_cell_measurement_reflns_used    2828
_cell_measurement_temperature    300.00(10)
_cell_measurement_theta_max      71.5440
_cell_measurement_theta_min      3.8080
_cell_volume                     2053.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_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     35.00  60.00   0.50    0.50    --   60.54-138.00  56.00   50
  2  \w     46.00  71.00   0.50    0.50    --   75.12-138.00  56.00   50
  3  \w     52.00  92.00   0.50    0.50    --   75.18-125.00 -60.00   80
  4  \w     31.00  56.00   0.50    0.50    --   60.54-132.00-127.00   50
  5  \w     43.00  68.00   0.50    0.50    --   75.18-132.00-127.00   50
  6  \w     86.00 111.00   0.50    0.50    --   75.18  15.00-180.00   50
  7  \w     54.00  95.00   0.50    0.50    --   75.18-125.00   0.00   82
  8  \w     40.00  65.00   0.50    0.50    --   75.18-119.00 135.00   50
  9  \w     24.00  52.00   0.50    0.50    --   60.54-119.00 135.00   56
 10  \w   -103.00 -70.00   0.50    0.50    --  -60.72 -15.00-120.00   66
 11  \w    -96.00 -62.00   0.50    0.50    --  -75.50 -15.00-150.00   68
 12  \w   -104.00 -43.00   0.50    0.50    --  -60.72 -15.00-180.00  122
 13  \w    -80.00 -43.00   0.50    0.50    --  -60.72 -15.00 -60.00   74
 14  \w    -90.00 -58.00   0.50    0.50    --  -75.50 -15.00 -60.00   64
 15  \w   -120.00 -70.00   0.50    0.50    --  -75.50 -15.00  90.00  100
 16  \w    -97.00 -60.00   0.50    0.50    --  -79.20 116.00 164.41   74
 17  \w    -98.00 -47.00   0.50    0.50    --  -79.20 126.00 175.43  102
 18  \w    -94.00 -69.00   0.50    0.50    --  -75.50 138.00 118.00   50
 19  \w    -69.00 -44.00   0.50    0.50    --  -60.72 132.00 -57.00   50
 20  \w    -73.00 -48.00   0.50    0.50    --  -60.72 119.00-140.00   50
 21  \w    -88.00 -63.00   0.50    0.50    --  -75.50 119.00-140.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0785351000
_diffrn_orient_matrix_UB_12      -0.0044902000
_diffrn_orient_matrix_UB_13      0.0256181000
_diffrn_orient_matrix_UB_21      -0.0034301000
_diffrn_orient_matrix_UB_22      -0.1080040000
_diffrn_orient_matrix_UB_23      0.0033444000
_diffrn_orient_matrix_UB_31      0.0096611000
_diffrn_orient_matrix_UB_32      -0.0023745000
_diffrn_orient_matrix_UB_33      -0.2063287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10631
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.402
_diffrn_reflns_theta_min         3.845
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.379
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.129a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00033(10)
_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   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1994
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0519P)^2^+1.7626P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                988
_reflns_number_total             1994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6mh00256k2.cif
_cod_data_source_block           rac_4_br_alfa_ba_cl_300k2_auto
_cod_database_code               1577023
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Cl Br '
_shelx_estimated_absorpt_t_max   0.471
_shelx_estimated_absorpt_t_min   0.367
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F)
;
_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 2.612
_oxdiff_exptl_absorpt_empirical_full_min 0.501