Tunable optical properties in the (110)<sub>p</sub>-oriented layered halide perovskite FA<sub>4</sub>Pb<sub>2</sub>I<sub>7.5</sub>(SCN)<sub>0.5</sub> by Br substitution.
Matsushima, Koki; Ohmi, Takuya; Taniguchi, Wataru; Nagano, Shoya; Fukui, Tomoya; Fukushima, Takanori; Awais, Muhammad; Saidaminov, Makhsud; Azuma, Masaki; Yamamoto, Takafumi; Dalton transactions (Cambridge, England : 2003) 54 (2025) 16876–16881; doi:10.1039/d5dt02441b

data_7719789
_publ_section_title
;
 Tunable optical properties in the (110)<sub>p</sub>-oriented layered
 halide perovskite
 FA<sub>4</sub>Pb<sub>2</sub>I<sub>7.5</sub>(SCN)<sub>0.5</sub> by Br
 substitution.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16876
_journal_page_last               16881
_journal_paper_doi               10.1039/d5dt02441b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br15.621 Pb4 S0.379, 8(C N2)'
_chemical_formula_sum            'C8 Br15.2 N16 Pb4 S0.8'
_chemical_formula_weight         2389.28
_chemical_name_common            'formamidinium lead Bromide thiocyanate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2025-09-03
_audit_creation_method
;
Olex2 1.5-ac7-014
(compiled 2025.02.27 svn.r6f4c0eaf for Rigaku Oxford Diffraction, GUI svn.r7171)
;
_audit_update_record
;
2025-09-25 deposited with the CCDC.	2025-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.902(6)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.0372(3)
_cell_length_b                   25.564(2)
_cell_length_c                   8.6039(8)
_cell_measurement_reflns_used    5753
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      37.2130
_cell_measurement_theta_min      2.5020
_cell_volume                     1323.03(17)
_computing_cell_refinement       'CrysAlisPro 1.171.44.103a (Rigaku OD, 2025)'
_computing_data_collection
'CrysAlisPro system (CCD 42.100a 64-bit (release 16-08-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.44.103a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-014 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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    -57.00 -32.00   0.10    1.80    --   -1.41 111.00 103.00  250
  2  \w     10.00  35.00   0.10    1.80    --   -1.41-111.00   9.00  250
  3  \w      8.00  68.00   0.10    1.80    --   39.14-111.00   9.00  600
  4  \w    -81.00 -29.00   0.10    1.80    --  -41.95 111.00 103.00  520
  5  \w   -117.00 -91.00   0.10    1.80    --  -41.95-111.00   9.00  260
  6  \w     49.00  79.00   0.10    1.80    --   -1.41  19.00-120.00  300
  7  \w    -22.00  35.00   0.10    1.80    --   -1.41  19.00-120.00  570
  8  \w     24.00 108.00   0.10    1.80    --   39.14-125.00-150.00  840
  9  \w   -129.00-104.00   0.10    1.80    --  -41.95 -99.00-150.00  250
 10  \w   -128.00-102.00   0.10    1.80    --  -41.95 -99.00 -60.00  260
 11  \w    -24.00  37.00   0.10    1.80    --  -41.95  19.00-150.00  610
 12  \w   -116.00 -89.00   0.10    1.80    --  -41.95-125.00 -90.00  270
 13  \w   -115.00 -89.00   0.10    1.80    --  -41.95 -99.00  30.00  260
 14  \w    -23.00  41.00   0.10    1.80    --  -41.95  19.00  90.00  640
 15  \w   -130.00-101.00   0.10    1.80    --  -41.95 -99.00-120.00  290
 16  \w   -121.00 -96.00   0.10    1.80    --  -41.95 -99.00  60.00  250
 17  \w     -5.00  36.00   0.10    1.80    --  -41.95  19.00-120.00  410
;
_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      -0.0084595000
_diffrn_orient_matrix_UB_12      -0.0152628000
_diffrn_orient_matrix_UB_13      -0.0691489000
_diffrn_orient_matrix_UB_21      -0.0222152000
_diffrn_orient_matrix_UB_22      -0.0225185000
_diffrn_orient_matrix_UB_23      0.0442622000
_diffrn_orient_matrix_UB_31      -0.1154686000
_diffrn_orient_matrix_UB_32      0.0054470000
_diffrn_orient_matrix_UB_33      -0.0104756000
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.376
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    24.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.103a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.999
_exptl_crystal_description       'plate-like shaped'
_exptl_crystal_F_000             1033
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.146
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0657P)^2^+0.8560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1102
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2143
_reflns_number_total             2719
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02441b2.cif
_cod_data_source_block           exp_3629_pl_inc_mask_om100_bkg1
_cod_depositor_comments          'Adding full bibliography for 7719789.cif.'
_cod_original_cell_volume        1323.05(19)
_cod_original_formula_sum        'C8 Br15.20 N16 Pb4 S0.80'
_cod_database_code               7719789
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C4 N8 H20 Pb2 Br8'
_diffrn_oxdiff_digest_creation
;
CAP 1.171.44.103a, AC 1.5-ac7-014
;
_diffrn_oxdiff_digest_hkl
;
_FRAME_DIGEST_NOT_VALID_
;
_diffrn_oxdiff_digest_od_ed
;

;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9990(2)
 0.0010(2)
2. Shared sites
{Br02, S02}
{Br04, S04}
3. Uiso/Uaniso restraints and constraints
Uanis(S02) = Uanis(Br02)
Uanis(S04) = Uanis(Br04)
4. Others
 Sof(S02)=1-FVAR(1)
 Sof(Br02)=FVAR(1)
 Sof(S04)=1-FVAR(2)
 Sof(Br04)=FVAR(2)
 Fixed Sof: C2(0.5)
;
_shelx_res_checksum              31340
_shelx_hkl_checksum              82642
_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 1.830
_oxdiff_exptl_absorpt_empirical_full_min 0.609