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_1575108
_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         'Cl6 In, C18 H15 S, 2(C4 H10 N S)'
_chemical_formula_sum            'C26 H35 Cl6 In N2 S3'
_chemical_formula_weight         799.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-16
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-04-02 deposited with the CCDC.	2025-07-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.818(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2222(6)
_cell_length_b                   9.3510(4)
_cell_length_c                   12.4182(5)
_cell_measurement_reflns_used    4513
_cell_measurement_temperature    304.13(10)
_cell_measurement_theta_max      29.6830
_cell_measurement_theta_min      2.8550
_cell_volume                     1647.85(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_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_environment      air
_diffrn_ambient_temperature      304.13(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.765
_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    -21.00  64.00   0.50    0.31    --   -7.35  31.00-101.00  170
  2  \w    -10.00  17.00   0.50    0.31    --   -7.35 -99.00 -90.00   54
  3  \w    -15.00  29.00   0.50    0.31    --   -7.35 -99.00  30.00   88
  4  \w    -86.00   2.00   0.50    0.31    --   -7.35 -31.00  98.00  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0204250000
_diffrn_orient_matrix_UB_12      0.0300876000
_diffrn_orient_matrix_UB_13      -0.0453779000
_diffrn_orient_matrix_UB_21      -0.0446435000
_diffrn_orient_matrix_UB_22      -0.0007437000
_diffrn_orient_matrix_UB_23      -0.0291088000
_diffrn_orient_matrix_UB_31      -0.0093072000
_diffrn_orient_matrix_UB_32      0.0696278000
_diffrn_orient_matrix_UB_33      0.0193035000
_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  0.0178
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.765
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5757
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.687
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.639
_diffrn_reflns_theta_min         2.609
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023)
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    1.611
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Flack x determined using 1173 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0224
_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^)+(0.0235P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0490
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.838
_reflns_Friedel_fraction_max     0.600
_reflns_number_gt                2984
_reflns_number_total             3201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc03205a2.cif
_cod_data_source_block           c_auto
_cod_depositor_comments
'Adding full bibliography for 1575107--1575108.cif.'
_cod_database_code               1575108
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O N P Cl In'
_shelx_estimated_absorpt_t_max   0.849
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Rigid body (RIGU) restrains
 S1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16,
 C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
2. Others
 Fixed Sof: S1(0.5) C6(0.5) H6(0.5) C1(0.5) C2(0.5) H2(0.5) C3(0.5) H3(0.5)
 C4(0.5) H4(0.5) C5(0.5) H5(0.5) C7(0.5) C12(0.5) H12(0.5) C11(0.5) H11(0.5)
 C10(0.5) H10(0.5) C9(0.5) H9(0.5) C8(0.5) H8(0.5) C18(0.5) H18(0.5) C17(0.5)
 H17(0.5) C16(0.5) H16(0.5) C15(0.5) H15(0.5) C14(0.5) H14(0.5) C13(0.5)
3.a Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C2(H2), C3(H3), C4(H4), C5(H5), C12(H12), C11(H11), C10(H10), C9(H9),
 C8(H8), C18(H18), C17(H17), C16(H16), C15(H15), C14(H14)
;
_shelx_res_checksum              67695
_shelx_hkl_checksum              47358
_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 1.201
_oxdiff_exptl_absorpt_empirical_full_min 0.844