Fine-tuning of optical band gap in mixed halide aziridinium lead perovskites.
Kucheriv, Olesia I.; Haleliuk, Dmytro A.; Shova, Sergiu; Gural'skiy, Il'ya A.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 1618–1624; doi:10.1039/d4dt02879a

data_7717589
_publ_section_title
;
 Fine-tuning of optical band gap in mixed halide aziridinium lead
 perovskites.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1618
_journal_page_last               1624
_journal_paper_doi               10.1039/d4dt02879a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Br0.848 I2.152 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br0.85 I2.15 N Pb'
_chemical_formula_weight         585.98
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-09-05
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-12 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   6.2570(2)
_cell_length_b                   6.2570(2)
_cell_length_c                   6.2570(2)
_cell_measurement_reflns_used    475
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.4080
_cell_measurement_theta_min      7.0770
_cell_volume                     244.962(14)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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  (Sheldrick, 2015)'
_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 0.986
_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    -27.00  34.00   0.50    0.11    --  -36.84  23.00 -92.00  122
  2  \w    -49.00 -23.00   0.50    0.45    -- -103.75  45.00-150.00   52
  3  \w    -79.00 -25.00   0.50    0.45    -- -103.75 111.00 -60.00  108
  4  \w    -77.00 -28.00   0.50    0.45    -- -103.75 143.00 132.00   98
  5  \w    -51.00 -25.00   0.50    0.45    -- -103.75  45.00  90.00   52
  6  \w   -174.00 -86.00   0.50    0.45    -- -103.75-104.00 -23.00  176
  7  \w   -161.00-135.00   0.50    0.45    -- -103.75-128.00-112.00   52
  8  \w   -107.00 -75.00   0.50    0.45    -- -103.75-128.00-112.00   64
  9  \w     34.00  60.00   0.50    0.45    --  109.47 -61.00 -60.00   52
 10  \w     32.00  68.00   0.50    0.45    --  109.47 -77.00 -90.00   72
 11  \w     72.00 102.00   0.50    0.45    --  109.47 -77.00 -90.00   60
 12  \w     70.00 111.00   0.50    0.11    --   36.84 178.00  60.00   82
 13  \w     85.00 113.00   0.50    0.11    --   36.84 178.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0916121000
_diffrn_orient_matrix_UB_12      -0.2281543000
_diffrn_orient_matrix_UB_13      0.0094801000
_diffrn_orient_matrix_UB_21      -0.1393301000
_diffrn_orient_matrix_UB_22      0.0483567000
_diffrn_orient_matrix_UB_23      -0.1971181000
_diffrn_orient_matrix_UB_31      0.1813062000
_diffrn_orient_matrix_UB_32      -0.0788154000
_diffrn_orient_matrix_UB_33      -0.1470381000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            195
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.154
_diffrn_reflns_theta_min         7.077
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    90.091
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    3.972
_exptl_crystal_description       block
_exptl_crystal_F_000             245
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.234
_refine_diff_density_min         -1.885
_refine_diff_density_rms         0.316
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         195
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0663
_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^)+(0.1502P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1852
_reflns_Friedel_coverage         0.000
_reflns_number_gt                188
_reflns_number_total             195
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 70.4568\% 
around [-0.71 -0.00 -0.71] (reciprocal) or [-0.71 0.00 -0.71] (direct)
;
_cod_data_source_file            d4dt02879a2.cif
_cod_data_source_block           shs_49_ilgu_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7717589--7717595.cif.'
_cod_original_cell_volume        244.96(2)
_cod_database_code               7717589
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C2N1H6Pb1Br0.7I2.3
_chemical_oxdiff_usercomment     HD32_230K
_shelx_estimated_absorpt_t_max   0.094
_shelx_estimated_absorpt_t_min   0.040
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.66131
 0.33869
2. Shared sites
{Br1, I1}
3. Restrained distances
 C1_$1-C1_$2
 1.45 with sigma of 0.02
 C1_$2-N1_$3
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uiso(C1) = Uiso(N1)
5. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: C1(0.041675) N1(0.020825)
;
_shelx_res_checksum              68393
_shelx_hkl_checksum              66681
_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 4.859
_oxdiff_exptl_absorpt_empirical_full_min 0.404
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2