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_1576751
_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         'C16 H8 Cl2'
_chemical_formula_sum            'C16 H8 Cl2'
_chemical_formula_weight         271.12
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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
;
2025-10-07 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.301(17)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.9499(7)
_cell_length_b                   24.878(4)
_cell_length_c                   6.5419(15)
_cell_measurement_reflns_used    1483
_cell_measurement_temperature    299.66(10)
_cell_measurement_theta_max      71.9460
_cell_measurement_theta_min      3.5440
_cell_volume                     642.3(2)
_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      299.66(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 0.985
_diffrn_measured_fraction_theta_max 0.830
_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     55.00 121.00   0.50    0.05    --   74.97  15.00 -30.00  132
  2  \w     57.00  83.00   0.50    0.05    --   75.32-125.00 -30.00   52
  3  \w     57.00  87.00   0.50    0.05    --   75.32-114.00  23.00   60
  4  \w     27.00  53.00   0.50    0.05    --   60.40-114.00  23.00   52
  5  \w   -105.00 -78.00   0.50    0.05    --  -60.77 -15.00  90.00   54
  6  \w    -99.00 -69.00   0.50    0.05    --  -75.45 -15.00  60.00   60
  7  \w    -70.00 -44.00   0.50    0.05    --  -60.77 -15.00  90.00   52
  8  \w   -100.00 -49.00   0.50    0.05    --  -60.77 -15.00  30.00  102
  9  \w   -120.00 -75.00   0.50    0.05    --  -75.45 -15.00  30.00   90
 10  \w    -79.00 -49.00   0.50    0.05    --  -60.77 -15.00 -30.00   60
 11  \w   -102.00 -59.00   0.50    0.05    --  -75.45 -15.00 -60.00   86
 12  \w    -96.00 -53.00   0.50    0.05    --  -75.45 125.00 150.00   86
 13  \w    -87.00 -62.00   0.50    0.05    --  -75.45 114.00 114.00   50
 14  \w    -83.00 -33.00   0.50    0.05    --  -73.82 114.00 114.00  100
 15  \w    -49.00 -21.00   0.50    0.05    --  -60.77 114.00 114.00   56
 16  \w    -61.00 -36.00   0.50    0.05    --  -78.89 124.00  29.58   50
 17  \w    -98.00 -43.00   0.50    0.05    --  -78.89 124.00   1.01  110
 18  \w    -99.00 -74.00   0.50    0.05    --  -78.89 124.00  29.58   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      0.1313656000
_diffrn_orient_matrix_UB_12      0.0226130000
_diffrn_orient_matrix_UB_13      0.2075415000
_diffrn_orient_matrix_UB_21      -0.1213426000
_diffrn_orient_matrix_UB_22      0.0565388000
_diffrn_orient_matrix_UB_23      -0.0650465000
_diffrn_orient_matrix_UB_31      -0.3470399000
_diffrn_orient_matrix_UB_32      -0.0112437000
_diffrn_orient_matrix_UB_33      0.0906646000
_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  0.0291
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3359
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         87.422
_diffrn_reflns_theta_min         3.553
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71921
_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    1.402
_exptl_crystal_description       block
_exptl_crystal_F_000             276
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0684P)^2^+0.2152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                933
_reflns_number_total             1212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc07784b2.cif
_cod_data_source_block           2g
_cod_database_code               1576751
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         'C H Cl'
_diffrn_oxdiff_digest_hkl
;
4317b0051fb84be5cf993b28e02c1ead2dbb38
;
_reflns_odcompleteness_completeness 98.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C4(H4), C5(H5)
;
_shelx_res_checksum              77340
_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 2.331
_oxdiff_exptl_absorpt_empirical_full_min 0.646