Luminescent 3D chiral hybrid metal-halide perovskites for piezoelectric energy harvesting and ultrasound detection.
Li, Kai; Li, Zhi-Gang; Gong, Yong-Ji; Chen, Yong-Qiang; Li, Wei; Materials horizons 12 (2025) 6183–6188; doi:10.1039/d5mh00550g

data_1574699
_publ_section_title
;
 Luminescent 3D chiral hybrid metal-halide perovskites for piezoelectric
 energy harvesting and ultrasound detection.
;
_journal_issue                   16
_journal_name_full               'Materials horizons'
_journal_page_first              6183
_journal_page_last               6188
_journal_paper_doi               10.1039/d5mh00550g
_journal_volume                  12
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'I3 Rb, C7 H16 N2'
_chemical_formula_sum            'C7 H16 I3 N2 Rb'
_chemical_formula_weight         594.39
_space_group_crystal_system      trigonal
_space_group_IT_number           152
_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-01-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-03-26 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   10.0809(2)
_cell_length_b                   10.0809(2)
_cell_length_c                   25.1213(7)
_cell_measurement_reflns_used    12377
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.1470
_cell_measurement_theta_min      2.3270
_cell_volume                     2210.91(9)
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.964
_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    -16.00  35.00   0.50    1.87    --   10.49  81.00-145.00  102
  2  \w    -15.00  42.00   0.50    1.87    --   10.49  78.00 -32.00  114
  3  \w     52.00  77.00   0.50    1.87    --   10.49  38.00  60.00   50
  4  \w    -14.00  50.00   0.50    1.87    --   10.49  75.00  84.00  128
  5  \w     -5.00  20.00   0.50    1.87    --   10.49  38.00  60.00   50
  6  \w     31.00  56.00   0.50    1.87    --  -11.74  19.00 150.00   50
  7  \w     13.00  55.00   0.50    1.87    --   10.49-125.00 -60.00   84
  8  \w    -23.00   3.00   0.50    1.87    --   10.49 -99.00 -60.00   52
  9  \w    -19.00   6.00   0.50    1.87    --  -11.74  19.00 150.00   50
 10  \w    -18.00  18.00   0.50    1.87    --  -11.74 -99.00  30.00   72
 11  \w    -20.00   5.00   0.50    1.87    --  -11.74 -99.00 -30.00   50
 12  \w    -19.00   6.00   0.50    1.87    --  -11.74 -99.00  90.00   50
 13  \w    -10.00  15.00   0.50    1.87    --  -11.74 -99.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0129426000
_diffrn_orient_matrix_UB_12      0.0757211000
_diffrn_orient_matrix_UB_13      0.0020374000
_diffrn_orient_matrix_UB_21      -0.0440470000
_diffrn_orient_matrix_UB_22      -0.0201681000
_diffrn_orient_matrix_UB_23      0.0237188000
_diffrn_orient_matrix_UB_31      0.0670345000
_diffrn_orient_matrix_UB_32      0.0213299000
_diffrn_orient_matrix_UB_33      0.0151969000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            16906
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.266
_diffrn_reflns_theta_min         2.333
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.679
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_refine_diff_density_max         1.408
_refine_diff_density_min         -1.694
_refine_diff_density_rms         0.210
_refine_ls_abs_structure_details
;
 Flack x determined using 1064 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.016(13)
_refine_ls_extinction_coef       0.00127(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         3136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0426
_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^)+(0.0770P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.688
_reflns_Friedel_fraction_full    0.987
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                2864
_reflns_number_total             3136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh00550g2.cif
_cod_data_source_block           k-s_auto
_cod_depositor_comments
'Adding full bibliography for 1574696--1574699.cif.'
_cod_original_cell_volume        2210.91(11)
_cod_database_code               1574699
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         'C H N K I '
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 N007(H007), C1(H1), C2(H2)
1.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C7(H7A,H7B), C3(H3A,H3B), C4(H4A,H4B)
1.c Idealised Me refined as rotating group:
 N006(H00A,H00B,H00C)
;
_shelx_res_checksum              47174
_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 3.049
_oxdiff_exptl_absorpt_empirical_full_min 0.605