2D Hybrid perovskite incorporating cage-confined secondary ammonium cations toward effective photodetection
Hua, Lina; Chen, Huaixi; Han, Shiguo; Xu, Haojie; Lu, Lei; Tang, Liwei; Wang, Beibei; Luo, Junhua; Sun, Zhihua; Chemical Communications  (2022) –; doi:10.1039/D1CC05705G

data_7129390
_publ_section_title
;
 2D Hybrid perovskite incorporating cage-confined secondary ammonium
 cations toward effective photodetection
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05705G
_journal_year                    2022
_chemical_formula_moiety         '2(Br3.5 Pb), 2(C4 H12 N), C2 H8 N'
_chemical_formula_sum            'C10 H32 Br7 N3 Pb2'
_chemical_formula_weight         1168.13
_space_group_crystal_system      tetragonal
_space_group_IT_number           139
_space_group_name_Hall           '-I 4 2'
_space_group_name_H-M_alt        'I 4/m m m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-09-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-25 deposited with the CCDC.	2021-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.9841(2)
_cell_length_b                   5.9841(2)
_cell_length_c                   39.049(3)
_cell_measurement_reflns_used    3086
_cell_measurement_temperature    330(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      3.13
_cell_volume                     1398.32(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      329.99
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0490
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            5590
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.572
_diffrn_reflns_theta_min         3.130
_exptl_absorpt_coefficient_mu    22.025
_exptl_absorpt_correction_T_max  0.0949
_exptl_absorpt_correction_T_min  0.0272
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1195 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.2866.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.774
_exptl_crystal_description       block
_exptl_crystal_F_000             1044
_refine_diff_density_max         1.805
_refine_diff_density_min         -2.131
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         545
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0740
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1436P)^2^+15.3494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2186
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                492
_reflns_number_total             545
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05705g2.cif
_cod_data_source_block           mo_h005_0ma_a
_cod_original_cell_volume        1398.33(14)
_cod_database_code               7129390
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N1-C8 = C8-C6 = C6-C10
 1.5 with sigma of 0.02
 N1-C6
 2.5 with sigma of 0.02
 C8-C10
 2.5 with sigma of 0.02
 C2-N5
 1.5 with sigma of 0.02
 N5-C16
 1.5 with sigma of 0.02
 C2-C16
 2.5 with sigma of 0.02
 C42-C10
 2.5 with sigma of 0.02
 C6-C42
 1.5 with sigma of 0.02
 C42-C8
 2.5 with sigma of 0.02
 C2-Br00
 3.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C6 \\sim C8 \\sim C10 \\sim C2 \\sim C16 \\sim C42 \\sim N1 \\sim N5: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: N1(0.125) H1A(0.125) H1B(0.125) H1C(0.125) C6(0.125) H6(0.125)
 C8(0.125) H8A(0.125) H8B(0.125) C10(0.125) H10A(0.125) H10B(0.125) H10C(0.125)
 C2(0.0625) H2A(0.0625) H2B(0.0625) H2C(0.0625) N5(0.0625) H5A(0.0625)
 H5B(0.0625) C16(0.0625) H16A(0.0625) H16B(0.0625) H16C(0.0625) C42(0.125)
 H42A(0.125) H42B(0.125) H42C(0.125)
5.a Ternary CH refined with riding coordinates:
 C6(H6)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), N5(H5A,H5B)
5.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C2(H2A,H2B,H2C), C16(H16A,H16B,H16C),
 C42(H42A,H42B,H42C)
;
_olex2_submission_special_instructions 'No special instructions were received'