A reduced-dimensional polar hybrid perovskite for self-powered broad-spectrum photodetection
Li, Dong; Wu, Wentao; Han, Shiguo; Liu, Xitao; Peng, Yu; Li, Xiaoqi; Li, Lina; Hong, Maochun; Luo, Junhua; Chemical Science 12 (2021) 3050–3054; doi:10.1039/D0SC06112C

data_1559949
_publ_section_title
;
 A reduced-dimensional polar hybrid perovskite for self-powered
 broad-spectrum photodetection
;
_journal_issue                   8
_journal_name_full               'Chemical Science'
_journal_page_first              3050
_journal_page_last               3054
_journal_paper_doi               10.1039/D0SC06112C
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'I10 Pb3, 2(C4 H11 I N), 2(C H6 N)'
_chemical_formula_sum            'C10 H34 I12 N4 Pb3'
_chemical_formula_weight         2354.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-09-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-22 deposited with the CCDC.	2021-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.3848(12)
_cell_length_b                   9.0015(4)
_cell_length_c                   8.8216(3)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.36
_cell_measurement_theta_min      2.38
_cell_volume                     2162.65(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      290.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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  0.0546
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            36105
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.243
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    3.616
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_refine_diff_density_max         5.668
_refine_diff_density_min         -3.495
_refine_diff_density_rms         0.514
_refine_ls_abs_structure_details
;
 Flack x determined using 2407 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0627
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0955P)^2^+44.0087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1831
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                6463
_reflns_number_total             8192
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06112c2.cif
_cod_data_source_block           b
_cod_depositor_comments
'Adding full bibliography for 1559948--1559949.cif.'
_cod_database_code               1559949
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.512(10)
 0.488(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 N2-C3 = C3-C4 = C5-C4 = C5-C6
 1.49 with sigma of 0.02
 C8-C9 = C8-C7
 1.49 with sigma of 0.02
 N1-C10 = C9-C10 = C8-C7 = C8-C9
 1.49 with sigma of 0.02
 N3-C2 = N4-C1
 1.49 with sigma of 0.02
4. Rigid bond restraints
 C1, N4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C2, N3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 N1, C10, C9, C8, C7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C6, C5, C4, C3, N2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Uiso/Uaniso restraints and constraints
C1 \\sim N4: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C2 \\sim N3: within 1.7A with sigma of 0.01 and sigma for terminal atoms of 0.02
C6 \\sim C5 \\sim C4 \\sim C3 \\sim N2: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C10 \\sim C9 \\sim C8 \\sim C7 \\sim N1: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.0001 and sigma for
terminal atoms of 0.0002
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C5(H5A,H5B), C4(H4A,H4B), C3(H3A,H3B), C7(H7A,H7B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10A,H10B)
6.b Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N1(H1A,H1B,H1C), N4(H4C,H4D,H4E), N3(H3C,H3D,H3E), C1(H1D,
 H1E,H1F), C2(H2D,H2E,H2F)
;
_olex2_submission_special_instructions 'No special instructions were received'