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_7717590
_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         'Br2.013 I0.987 Pb, 4(C0.5 N0.25)'
_chemical_formula_sum            'C2 Br2.01 I0.99 N Pb'
_chemical_formula_weight         531.47
_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                   6.0891(2)
_cell_length_b                   6.0891(2)
_cell_length_c                   6.0891(2)
_cell_measurement_reflns_used    294
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.8050
_cell_measurement_theta_min      3.3310
_cell_volume                     225.766(13)
_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
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1593
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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    -68.00  -9.00   1.00   30.00    --  -15.29 133.00 -96.00   59
  2  \w    -17.00  51.00   1.00   30.00    --  -15.29  65.00 164.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0304665000
_diffrn_orient_matrix_UB_12      -0.1012291000
_diffrn_orient_matrix_UB_13      -0.0489321000
_diffrn_orient_matrix_UB_21      -0.0350123000
_diffrn_orient_matrix_UB_22      -0.0395490000
_diffrn_orient_matrix_UB_23      0.1038622000
_diffrn_orient_matrix_UB_31      -0.1067823000
_diffrn_orient_matrix_UB_32      0.0419137000
_diffrn_orient_matrix_UB_33      -0.0199417000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            232
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         3.346
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    30.871
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.909
_exptl_crystal_description       block
_exptl_crystal_F_000             224
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         232
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0518P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0847
_reflns_Friedel_coverage         0.000
_reflns_number_gt                183
_reflns_number_total             232
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
;
Component 2 rotated by 179.8814\% 
around [0.41 0.82 -0.41] (reciprocal) or [0.41 0.82 -0.41] (direct)
;
_cod_data_source_file            d4dt02879a2.cif
_cod_data_source_block           shi_3213_ilgu_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7717589--7717595.cif.'
_cod_original_cell_volume        225.77(2)
_cod_database_code               7717590
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C2N1H6Pb1Br2I1
_chemical_oxdiff_usercomment     PbBr2+PbI2+Az
_shelx_estimated_absorpt_t_max   0.371
_shelx_estimated_absorpt_t_min   0.098
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.35124
 0.64876
2. Shared sites
{Br1, I1}
3. Restrained distances
 N1-C1
 1.45 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uiso(C1) = Uiso(N1)
Uanis(Br1) = Uanis(I1)
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              90341
_shelx_hkl_checksum              78591
_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 1.618
_oxdiff_exptl_absorpt_empirical_full_min 0.635
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2