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_7714227
_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         'I3 Pb, C7 N'
_chemical_formula_sum            'C7 I3 N Pb'
_chemical_formula_weight         685.97
_chemical_name_systematic        '[C7H16N]PbI3-298K'
_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'
_audit_creation_date             2023-06-26
_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                 101.329(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.554(3)
_cell_length_b                   17.566(4)
_cell_length_c                   7.9189(16)
_cell_measurement_reflns_used    4334
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      2.33
_cell_volume                     1575.9(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.0657
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            42542
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.139
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.547
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0882 before and 0.0703 after correction.
The Ratio of minimum to maximum transmission is 0.8205.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.891
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_refine_diff_density_max         2.059
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.236
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+8.2083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1372
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2402
_reflns_number_total             4778
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt02924g2.cif
_cod_data_source_block           '[c7h16n]pbi3-298k'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7714227
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Restrained distances
 C6-C7
 1.5 with sigma of 0.01
 C5-C7 = C5-C6
 1.5 with sigma of 0.01
 C5-C4A = C5-C4B
 1.5 with sigma of 0.01
 N1-C4A = N1-C4B
 1.47 with sigma of 0.01
 N1-C3B \\sim N1-C3A \\sim N1-C2A \\sim N1-C2B \\sim N1-C1A \\sim N1-C1B
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
C3A \\sim N1 \\sim C4B \\sim C2A \\sim C1A \\sim C4A \\sim C2B \\sim C1B \\sim
C3B \\sim C5 \\sim C7 \\sim C6: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
3. Others
 Sof(C4B)=1-FVAR(1)
 Sof(C4A)=FVAR(1)
 Sof(C2A)=Sof(C1A)=Sof(C3A)=1-FVAR(2)
 Sof(C2B)=Sof(C1B)=Sof(C3B)=FVAR(2)
;
_shelx_res_checksum              56913
_olex2_submission_special_instructions 'No special instructions were received'