The halogen substitution strategy of inorganic skeletons triggers dielectric and band gap regulation of hybrid perovskites
Sun, Xiao-Tong; Zhang, Ying-Yu; Han, Yan; Wang, Xiao-Ping; Li, Jie; Li, Jun-Yi; Ni, Hao-Fei; Fu, Da-Wei; Zhang, Zhi-Xu; Dalton Transactions  (2023) –; doi:10.1039/D3DT02924G

data_7714228
_publ_section_title
;
 The halogen substitution strategy of inorganic skeletons triggers
 dielectric and band gap regulation of hybrid perovskites
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02924G
_journal_year                    2023
_chemical_formula_moiety         'Br3 Pb, C7 N'
_chemical_formula_sum            'C7 Br3 N Pb'
_chemical_formula_weight         545.00
_chemical_name_systematic        '[C7H16N]PbBr2-233K'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-06-26 deposited with the CCDC.	2023-10-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.0361(8)
_cell_length_b                   7.6699(3)
_cell_length_c                   21.3038(12)
_cell_measurement_reflns_used    4170
_cell_measurement_temperature    298.23(10)
_cell_measurement_theta_max      30.6110
_cell_measurement_theta_min      2.3970
_cell_volume                     2783.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.63a (Rigaku OD, 2022)'
_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      298
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.808
_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     11.00  75.00   0.50    2.01    --    4.71  38.00-150.00  128
  2  \w    -45.00  -5.00   0.50    2.01    --   -5.49 -27.00-144.00   80
  3  \w    -11.00  33.00   0.50    2.01    --    4.71 -99.00-180.00   88
;
_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      0.0402887000
_diffrn_orient_matrix_UB_12      0.0148757000
_diffrn_orient_matrix_UB_13      -0.0065649000
_diffrn_orient_matrix_UB_21      0.0099461000
_diffrn_orient_matrix_UB_22      -0.0288597000
_diffrn_orient_matrix_UB_23      0.0306130000
_diffrn_orient_matrix_UB_31      0.0035801000
_diffrn_orient_matrix_UB_32      -0.0865689000
_diffrn_orient_matrix_UB_33      -0.0113068000
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0526
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.808
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13361
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.808
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.912
_diffrn_reflns_theta_min         2.255
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    20.692
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.63a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.601
_exptl_crystal_description       needle
_exptl_crystal_F_000             1888
_refine_diff_density_max         1.546
_refine_diff_density_min         -2.464
_refine_diff_density_rms         0.359
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     315
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1511
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+82.7711P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1858
_refine_ls_wR_factor_ref         0.2240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1970
_reflns_number_total             3552
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02924g2.cif
_cod_data_source_block           20221211-3pbbr2_auto
_cod_database_code               7714228
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H Br Pb N'
_olex2_refinement_description
;
1. Restrained distances
 C13A-C12A
 2.55 with sigma of 0.02
 C10A-C14A
 2.5 with sigma of 0.02
 C13A-C14A
 2.5 with sigma of 0.02
 N005-C14B \\sim N005-C14A \\sim N005-C10B \\sim N005-C10A \\sim N005-C12B
\\sim N005-C12A \\sim C7A-
 C13A \\sim C7B-C13B \\sim N005-C13A \\sim N005-C13B \\sim C7A-C11A \\sim
C7B-C11B \\sim C9A-C7A \\sim C9B-
 C7B \\sim C9A-C11A \\sim C9B-C11B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C11A \\sim N005 \\sim C10B \\sim C12B \\sim C13B \\sim C14B \\sim C14A \\sim
C12A \\sim C10A \\sim C13A \\sim C7B \\sim C7A \\sim C9B \\sim C11B \\sim C9A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
3. Others
 Sof(C10B)=Sof(C12B)=Sof(C14B)=1-FVAR(1)
 Sof(C14A)=Sof(C12A)=Sof(C10A)=FVAR(1)
 Sof(C7B)=Sof(C13B)=1-FVAR(2)
 Sof(C13A)=Sof(C7A)=FVAR(2)
 Sof(C9B)=Sof(C11B)=1-FVAR(3)
 Sof(C9A)=Sof(C11A)=FVAR(3)
;
_shelx_res_checksum              65537
_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 7.161
_oxdiff_exptl_absorpt_empirical_full_min 0.478