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_1559948
_publ_section_title
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 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         '0.5(I20 Pb6), C2 H12 N2, C8 H22 I2 N2'
_chemical_formula_sum            'C10 H34 I12 N4 Pb3'
_chemical_formula_weight         2354.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-08-19
_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                 92.832(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.909(2)
_cell_length_b                   9.012(3)
_cell_length_c                   27.896(8)
_cell_measurement_reflns_used    8253
_cell_measurement_temperature    385(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      2.37
_cell_volume                     2237.0(11)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      385.05
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0814
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17421
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.991
_diffrn_reflns_theta_max         24.991
_diffrn_reflns_theta_min         2.193
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    19.550
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    3.496
_exptl_crystal_description       plate
_exptl_crystal_F_000             2008
_refine_diff_density_max         6.355
_refine_diff_density_min         -3.712
_refine_diff_density_rms         0.460
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         2111
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0948
_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^)+(0.1452P)^2^+146.3748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2620
_refine_ls_wR_factor_ref         0.2731
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1684
_reflns_number_total             2111
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06112c2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 1559948--1559949.cif.'
_cod_original_cell_volume        2237.1(11)
_cod_database_code               1559948
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Sof: H6C(0.5) H6D(0.5) H6E(0.5) H8A(0.5) H8B(0.5) H8C(0.5) H5A(0.5)
 H5B(0.5) H5C(0.5) C6(0.5) H6A(0.5) H6B(0.5) C15(0.5) H15A(0.5) H15B(0.5)
 H27A(0.5) H27B(0.5) H60A(0.5) H60B(0.5) I29(0.5)
 Fixed U11: Pb00(0.047846) Pb1(0.051974) I003(0.087806) I004(0.115715)
 I005(0.171714) I006(0.218042) N6(0.410025) C8(0.41103) N5(0.713406)
 C6(0.727327) C15(0.730745) C27(0.73204) C60(0.732263) I29(0.2829)
 Fixed U12: Pb00(0) Pb1(0) I003(0.048207) I004(-0.078194) I005(0) I006(0)
 N6(0) C8(0) N5(0) C6(0.000148) C15(0.002151) C27(0) C60(0) I29(-0.054264)
 Fixed U13: Pb00(0.001482) Pb1(0.000085) I003(-0.002739) I004(0.000477)
 I005(0.006278) I006(0.00393) N6(-0.000257) C8(-0.000307) N5(-0.141744) C6(-
 0.150706) C15(-0.155008) C27(-0.168172) C60(-0.160409) I29(-0.015491)
 Fixed U22: Pb00(0.043) Pb1(0.046) I003(0.082) I004(0.108) I005(0.269)
 I006(0.474) N6(0.41) C8(0.411) N5(0.271) C6(0.279) C15(0.284) C27(0.284)
 C60(0.288) I29(0.244)
 Fixed U23: Pb00(0) Pb1(0) I003(-0.003) I004(0.002) I005(0) I006(0) N6(0)
 C8(0) N5(0) C6(-0.003) C15(-0.003) C27(0) C60(0) I29(0.004)
 Fixed U33: Pb00(0.051) Pb1(0.059) I003(0.278) I004(0.213) I005(0.035)
 I006(0.042) N6(0.41) C8(0.411) N5(0.133) C6(0.132) C15(0.138) C27(0.141)
 C60(0.146) I29(0.131)
 Fixed Uiso: Pb00(0.047) Pb1(0.052) I003(0.15) I004(0.145) I005(0.159)
 I006(0.245) N6(0.41) H6C(0.492) H6D(0.492) H6E(0.492) C8(0.411) H8A(0.616)
 H8B(0.616) H8C(0.616) N5(0.372) H5A(0.447) H5B(0.447) H5C(0.447) C6(0.379)
 H6A(0.455) H6B(0.455) C15(0.384) H15A(0.461) H15B(0.461) C27(0.385)
 H27A(0.462) H27B(0.462) C60(0.389) H60A(0.466) H60B(0.466) I29(0.22)
 Fixed X: Pb00(0.5) I004(0.25) H6C(0.593) H6D(0.5182) H6E(0.5368) H8A(0.2955)
 H8B(0.3514) H8C(0.3778) H5A(0.4954) H5B(0.367) H5C(0.518) H6A(0.5776)
 H6B(0.4547) H15A(0.4292) H15B(0.3145) H27A(0.4127) H27B(0.2943) H60A(0.2555)
 H60B(0.1633)
 Fixed Y: Pb00(0.5) Pb1(0.5) I004(0.25) I005(0.5) I006(0.5) N6(0) H6C(0.0223)
 H6D(0.0671) H6E(-0.0894) C8(0) H8A(-0.0316) H8B(0.0983) H8C(-0.0668) N5(0)
 H5A(-0.0826) H5B(0.0153) H5C(0.0765) H6A(0.0068) H6B(-0.1177) H15A(0.1502)
 H15B(0.1427) C27(0) H27A(-0.0206) H27B(0.1018) C60(0) H60A(-0.1018)
 H60B(0.0443)
 Fixed Z: Pb00(0.5) I004(0.5) H6C(0.4064) H6D(0.3613) H6E(0.3725) H8A(0.385)
 H8B(0.4187) H8C(0.4347) H5A(0.2064) H5B(0.1984) H5C(0.2025) H6A(0.1308)
 H6B(0.1297) H15A(0.0914) H15B(0.1322) H27A(0.0273) H27B(0.0153) H60A(0.0883)
 H60B(0.0789)
;
_olex2_submission_special_instructions 'No special instructions were received'