Organic-inorganic perovskite ferroelectric catalytic selective alkyne coupling under ultrasound sonication.
Qi, Jun-Chao; Chen, Xiao-Gang; Wang, Zhen-Yu; Tang, Yuan-Yuan; Song, Xian-Jiang; Qin, Yan; Lv, Hui-Peng; Xiong, Ren-Gen; Liao, Wei-Qiang; Chemical science 17 (2026) 1792–1800; doi:10.1039/d5sc07784b

data_1576748
_publ_section_title
;
 Organic-inorganic perovskite ferroelectric catalytic selective alkyne
 coupling under ultrasound sonication.
;
_journal_issue                   3
_journal_name_full               'Chemical science'
_journal_page_first              1792
_journal_page_last               1800
_journal_paper_doi               10.1039/d5sc07784b
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C18 H14'
_chemical_formula_sum            'C18 H14'
_chemical_formula_weight         230.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-25 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.627(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.1055(9)
_cell_length_b                   6.00410(18)
_cell_length_c                   8.0558(2)
_cell_measurement_reflns_used    2299
_cell_measurement_temperature    299.35(10)
_cell_measurement_theta_max      71.7530
_cell_measurement_theta_min      3.1350
_cell_volume                     1358.85(7)
_computing_cell_refinement       'CrysAlisPro 1.171.43.129a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.129a 64-bit (release 29-06-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.129a (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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.35(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 0.996
_diffrn_measured_fraction_theta_max 0.962
_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     34.00  78.00   0.50    0.05    --   75.32-125.00-150.00   88
  2  \w     28.00  53.00   0.50    0.05    --   60.40-125.00-120.00   50
  3  \w     58.00  83.00   0.50    0.05    --   60.40-125.00-120.00   50
  4  \w     47.00  85.00   0.50    0.05    --   75.32-125.00 -60.00   76
  5  \w     25.00  65.00   0.50    0.05    --   60.40-125.00  90.00   80
  6  \w     34.00  67.00   0.50    0.05    --   60.40-125.00  30.00   66
  7  \w     66.00  92.00   0.50    0.05    --   75.32-125.00   0.00   52
  8  \w     60.00 117.00   0.50    0.05    --   74.97  15.00  30.00  114
  9  \w     61.00 104.00   0.50    0.05    --   74.97  15.00 -90.00   86
 10  \w   -104.00 -44.00   0.50    0.05    --  -60.77 -15.00-150.00  120
 11  \w   -120.00 -94.00   0.50    0.05    --  -75.45 -15.00-150.00   52
 12  \w    -85.00 -60.00   0.50    0.05    --  -75.45 -15.00-150.00   50
 13  \w   -108.00 -62.00   0.50    0.05    --  -73.82 -15.00  30.00   92
 14  \w    -95.00 -53.00   0.50    0.05    --  -60.77 -15.00  90.00   84
 15  \w   -121.00 -74.00   0.50    0.05    --  -75.45 -15.00  90.00   94
 16  \w    -66.00 -24.00   0.50    0.05    --  -60.77 125.00 -90.00   84
 17  \w    -69.00 -43.00   0.50    0.05    --  -75.45 125.00-120.00   52
 18  \w    -90.00 -32.00   0.50    0.05    --  -73.82 125.00 -30.00  116
 19  \w    -72.00 -47.00   0.50    0.05    --  -75.45 125.00  90.00   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      -0.0080627000
_diffrn_orient_matrix_UB_12      -0.1284426000
_diffrn_orient_matrix_UB_13      0.1623335000
_diffrn_orient_matrix_UB_21      0.0394664000
_diffrn_orient_matrix_UB_22      0.1380162000
_diffrn_orient_matrix_UB_23      0.0879165000
_diffrn_orient_matrix_UB_31      -0.0371944000
_diffrn_orient_matrix_UB_32      0.1741642000
_diffrn_orient_matrix_UB_33      0.0500568000
_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  0.0182
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3832
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.834
_diffrn_reflns_theta_min         3.146
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72942
_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    1.126
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_refine_diff_density_max         0.118
_refine_diff_density_min         -0.113
_refine_diff_density_rms         0.024
_refine_ls_extinction_coef       0.0028(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0709P)^2^+0.1206P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1201
_refine_ls_wR_factor_ref         0.1255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1068
_reflns_number_total             1281
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2e
_cod_original_cell_volume        1358.86(7)
_cod_database_code               1576748
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H'
_diffrn_oxdiff_digest_hkl
;
4305383db7b4b1a34882862c560712906ce433
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C2(H2), C4(H4), C3(H3)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_shelx_res_checksum              30145
_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 1.649
_oxdiff_exptl_absorpt_empirical_full_min 0.604