Tailoring the properties of Sb<sup>3+</sup>-doped in-based organic-inorganic hybrid metal halides through A-site cation engineering.
Qin, Ying; Tang, Yali; Pan, Yue Xiao; Chen, Yingnuo; Xiao, Hongping; Zou, Jun; Chemical communications (Cambridge, England) 61 (2025) 12518–12521; doi:10.1039/d5cc03205a

data_1575107
_publ_section_title
;
 Tailoring the properties of Sb<sup>3+</sup>-doped in-based
 organic-inorganic hybrid metal halides through A-site cation engineering.
;
_journal_issue                   67
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              12518
_journal_page_last               12521
_journal_paper_doi               10.1039/d5cc03205a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'Cl5 In, 2(C18 H15 S)'
_chemical_formula_sum            'C36 H30 Cl5 In S2'
_chemical_formula_weight         818.79
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'I 2y'
_space_group_name_H-M_alt        'I 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-06-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.609(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.5069(3)
_cell_length_b                   14.7416(5)
_cell_length_c                   12.7340(4)
_cell_measurement_reflns_used    10231
_cell_measurement_temperature    300.24(10)
_cell_measurement_theta_max      26.8660
_cell_measurement_theta_min      2.1110
_cell_volume                     1784.53(10)
_computing_cell_refinement       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.91a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      300.24(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.971
_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     16.00  42.00   0.50    2.23    --    9.20  82.00 -90.00   52
  2  \w     49.00  95.00   0.50    2.23    --    9.20  82.00 120.00   92
  3  \w     46.00  72.00   0.50    2.23    --    9.20  82.00 -90.00   52
  4  \w    -20.00  76.00   0.50    2.23    --    9.20  37.00 150.00  192
  5  \w     67.00  99.00   0.50    2.23    --    9.20  82.00-150.00   64
  6  \w    -18.00  11.00   0.50    2.23    --    9.20  82.00-150.00   58
  7  \w     26.00  99.00   0.50    2.23    --    9.20  77.00-180.00  146
  8  \w    -17.00  42.00   0.50    2.23    --    9.20  82.00 120.00  118
  9  \w     31.00  57.00   0.50    2.23    --   -9.50  77.00   0.00   52
 10  \w    -20.00  12.00   0.50    2.23    --   -9.50  77.00   0.00   64
 11  \w    -84.00  -2.00   0.50    2.23    --   -9.50 -57.00   0.00  164
 12  \w    -83.00 -57.00   0.50    2.23    --   -9.50 -82.00   0.00   52
 13  \w    -31.00  27.00   0.50    2.23    --   -9.50  57.00 -90.00  116
 14  \w    -20.00  17.00   0.50    2.23    --   -9.50 -82.00-180.00   74
 15  \w    -88.00  16.00   0.50    2.23    --   -9.50 -82.00 -60.00  208
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro II 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      0.0600797000
_diffrn_orient_matrix_UB_12      -0.0099611000
_diffrn_orient_matrix_UB_13      -0.0304537000
_diffrn_orient_matrix_UB_21      0.0006971000
_diffrn_orient_matrix_UB_22      0.0453440000
_diffrn_orient_matrix_UB_23      -0.0187463000
_diffrn_orient_matrix_UB_31      0.0441705000
_diffrn_orient_matrix_UB_32      0.0128588000
_diffrn_orient_matrix_UB_33      0.0426619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12567
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.008
_diffrn_reflns_theta_min         2.113
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.91a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 1573 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.042(13)
_refine_ls_extinction_coef       0.0128(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0277P)^2^+0.2663P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.830
_reflns_Friedel_fraction_full    0.945
_reflns_Friedel_fraction_max     0.874
_reflns_number_gt                3542
_reflns_number_total             3596
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03205a2.cif
_cod_data_source_block           1_auto
_cod_depositor_comments
'Adding full bibliography for 1575107--1575108.cif.'
_cod_original_cell_volume        1784.52(10)
_cod_database_code               1575107
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O S In Cl'
_diffrn_oxdiff_digest_frames
;
01746f2f1f08dea5dd852d559fb9c8fb8d000267986
;
_diffrn_oxdiff_digest_hkl
;
019e94011454694034ae8977b310487ea5dcee
;
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C21(H21), C6(H6), C14(H14), C20(H20), C7(H7), C13(H13), C18(H18),
 C4(H4), C19(H19), C17(H17), C12(H12), C5(H5), C11(H11), C15(H15)
;
_shelx_res_checksum              78798
_shelx_hkl_checksum              94271
_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 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.596