Chiral perovskites with a unique 1D chain structure: impact of chiral ligand geometry on local inversion asymmetry and chiral-induced spin selectivity.
Li, Hongxu; Cao, Rui; Tao, Min; Jiang, Jiawei; Xiao, Yin; Chemical science 16 (2025) 4057–4065; doi:10.1039/d4sc08434a

data_1573757
_publ_section_title
;
 Chiral perovskites with a unique 1D chain structure: impact of chiral
 ligand geometry on local inversion asymmetry and chiral-induced spin
 selectivity.
;
_journal_issue                   9
_journal_name_full               'Chemical science'
_journal_page_first              4057
_journal_page_last               4065
_journal_paper_doi               10.1039/d4sc08434a
_journal_volume                  16
_journal_year                    2025
_chemical_absolute_configuration ad
_chemical_formula_moiety         'I3 Pb, C3 H10 N O'
_chemical_formula_sum            'C3 H10 I3 N O Pb'
_chemical_formula_weight         664.01
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-22
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2024-07-22 deposited with the CCDC.	2025-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.5931(2)
_cell_length_b                   11.6051(4)
_cell_length_c                   22.0202(8)
_cell_measurement_reflns_used    4467
_cell_measurement_temperature    113.15
_cell_measurement_theta_max      31.0760
_cell_measurement_theta_min      1.8500
_cell_volume                     1173.75(8)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      113.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -45.00  24.00   1.00    2.00    --  -19.10   6.00 -91.00   69
  2  \w     -7.00  18.00   1.00    2.00    --    5.00  38.00-120.00   25
  3  \w     14.00  40.00   1.00    2.00    --  -19.10  70.00 -30.00   26
  4  \w   -108.00  15.00   1.00    2.00    --  -19.10 -70.00 -90.00  123
  5  \w    -18.00   9.00   1.00    2.00    --  -19.10  70.00 -30.00   27
  6  \w     28.00  54.00   1.00    2.00    --  -19.10   6.00 -91.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku MM007 Saturn944+'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0134367000
_diffrn_orient_matrix_UB_12      -0.0608878000
_diffrn_orient_matrix_UB_13      0.0009980000
_diffrn_orient_matrix_UB_21      -0.0002478000
_diffrn_orient_matrix_UB_22      0.0018962000
_diffrn_orient_matrix_UB_23      0.0321726000
_diffrn_orient_matrix_UB_31      -0.1538780000
_diffrn_orient_matrix_UB_32      0.0053135000
_diffrn_orient_matrix_UB_33      -0.0001303000
_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  0.0642
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7724
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.353
_diffrn_reflns_theta_min         1.850
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    22.214
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16964
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)'
_exptl_crystal_density_diffrn    3.758
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.497
_refine_diff_density_min         -1.299
_refine_diff_density_rms         0.298
_refine_ls_abs_structure_details
;
 Flack x determined using 795 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.006(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         2404
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0367
_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^)+(0.0300P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.664
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                2262
_reflns_number_total             2404
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08434a2.cif
_cod_data_source_block           r20231020c_autored
_cod_depositor_comments
'Adding full bibliography for 1573757--1573758.cif.'
_cod_database_code               1573757
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.080
_shelx_estimated_absorpt_t_min   0.049
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-H1
 0.85 with sigma of 0.01
3.a Ternary CH refined with riding coordinates:
 C2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C1(H1D,H1E,H1F)
;
_shelx_res_checksum              54048
_shelx_hkl_checksum              1838
_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 4.336
_oxdiff_exptl_absorpt_empirical_full_min 0.475