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_7717595
_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         'Br2.08 I0.92 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br2.08 I0.92 N Pb'
_chemical_formula_weight         528.18
_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             2024-08-21
_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                   6.0775(3)
_cell_length_b                   6.0775(3)
_cell_length_c                   6.0775(3)
_cell_measurement_reflns_used    326
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      28.7780
_cell_measurement_theta_min      4.7340
_cell_volume                     224.479(19)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (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      N~2~
_diffrn_ambient_temperature      250(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 0.912
_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     -9.00  40.00   0.50    5.00    --    5.21  14.00 -98.00   98
;
_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      0.0031103000
_diffrn_orient_matrix_UB_12      0.0217083000
_diffrn_orient_matrix_UB_13      -0.1146362000
_diffrn_orient_matrix_UB_21      -0.1167138000
_diffrn_orient_matrix_UB_22      -0.0017602000
_diffrn_orient_matrix_UB_23      -0.0034124000
_diffrn_orient_matrix_UB_31      -0.0022804000
_diffrn_orient_matrix_UB_32      0.1145846000
_diffrn_orient_matrix_UB_33      0.0216464000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.289
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    31.118
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.907
_exptl_crystal_description       block
_exptl_crystal_F_000             223
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.732
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.151
_refine_ls_extinction_coef       0.014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         83
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0176
_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^)+(0.0296P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0423
_reflns_Friedel_coverage         0.000
_reflns_number_gt                83
_reflns_number_total             83
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02879a2.cif
_cod_data_source_block           shs_16_ilgu_auto
_cod_depositor_comments
'Adding full bibliography for 7717589--7717595.cif.'
_cod_original_cell_volume        224.48(3)
_cod_database_code               7717595
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C2N1H6PbBr2I1
_chemical_oxdiff_usercomment     HD27
_shelx_estimated_absorpt_t_max   0.257
_shelx_estimated_absorpt_t_min   0.147
_olex2_refinement_description
;
1. Shared sites
{Br1, I1}
2. Restrained distances
 C1_$1-N1_$2
 1.45 with sigma of 0.02
 N1_$2-C1_$3
 1.45 with sigma of 0.02
 C1_$1-C1_$3
 1.45 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Br1) = Uanis(I1)
Uanis(N1) = Uanis(C1)
4. Others
 Sof(I1)=0.0625*(1-FVAR(2))
 Sof(Br1)=0.0625*FVAR(2)
 Fixed Sof: N1(0.020825) C1(0.041675)
;
_shelx_res_checksum              55535
_shelx_hkl_checksum              53043
_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 1.221
_oxdiff_exptl_absorpt_empirical_full_min 0.830