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_1574698
_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_sum            'C7 H16 I3 N2 Rb'
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_space_group_name_Hall           'P 31 2"'
_space_group_name_H-M_alt        'P 31 2 1'
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_audit_update_record
;
2025-03-26 deposited with the CCDC.	2025-05-20 downloaded from the CCDC.
;
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_cell_measurement_theta_min      2.2220
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_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.805
_diffrn_reflns_theta_min         5.069
_exptl_absorpt_coefficient_mu    53.858
_exptl_crystal_colour            colorless
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_refine_diff_density_max         1.035
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_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.007(9)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0312
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_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^)+(0.0604P)^2^+1.7571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                3053
_reflns_number_total             3082
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5mh00550g2.cif
_cod_data_source_block           lk_auto
_cod_depositor_comments
'Adding full bibliography for 1574696--1574699.cif.'
_cod_original_cell_volume        2204.51(6)
_cod_database_code               1574698
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              54397