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_1574696
_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_formula_moiety         '4(I0.75 Rb0.25), 2(C7)'
_chemical_formula_sum            'C14 I3 Rb'
_chemical_formula_weight         634.41
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_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                90
_cell_formula_units_Z            1
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_cell_length_b                   7.3138(7)
_cell_length_c                   7.3138(7)
_cell_measurement_reflns_used    277
_cell_measurement_temperature    464.99(15)
_cell_measurement_theta_max      67.5700
_cell_measurement_theta_min      8.5220
_cell_volume                     391.23(6)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      464.99(15)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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     40.00  65.00   0.50    0.50    --    0.00  57.00-150.00   50
  2  \w     -7.00  22.00   0.50    0.50    --    0.00  57.00-150.00   58
  3  \w     75.00 111.00   0.50    0.74    --   98.20 -61.00-180.00   72
  4  \w     10.00  65.00   0.50    0.74    --   98.20 -61.00-180.00  110
  5  \w     63.00 125.00   0.50    0.74    --   98.20 -61.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1203323000
_diffrn_orient_matrix_UB_12      -0.1317696000
_diffrn_orient_matrix_UB_13      -0.1120468000
_diffrn_orient_matrix_UB_21      0.1021125000
_diffrn_orient_matrix_UB_22      0.1642278000
_diffrn_orient_matrix_UB_23      -0.0831415000
_diffrn_orient_matrix_UB_31      0.1394348000
_diffrn_orient_matrix_UB_32      -0.0068872000
_diffrn_orient_matrix_UB_33      0.1578253000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.650
_diffrn_reflns_theta_min         6.051
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    50.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.692
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_refine_diff_density_max         0.309
_refine_diff_density_min         -1.241
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.218
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0480
_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^)+(0.0785P)^2^+0.0747P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1282
_reflns_Friedel_coverage         0.000
_reflns_number_gt                95
_reflns_number_total             110
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh00550g2.cif
_cod_data_source_block           r-3ap-rbi3-465
_cod_depositor_comments
'Adding full bibliography for 1574696--1574699.cif.'
_cod_original_cell_volume        391.22(11)
_cod_database_code               1574696
_shelx_shelxl_version_number     2016/6
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
;
_shelx_res_checksum              26532
_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 2.047
_oxdiff_exptl_absorpt_empirical_full_min 0.623