Multiple-Noncovalent-Interaction-Stabilized Layered Dion-Jacobson Perovskite for Efficient Solar Cells.
Lv, Guangwei; Li, Ling; Lu, Di; Xu, Zhiyuan; Dong, Yixin; Li, Qiaohui; Chang, Zhitao; Yin, Wan-Jian; Liu, Yongsheng; Nano letters  (2021) –; doi:10.1021/acs.nanolett.1c01505

data_1563711
_publ_section_title
;
 Multiple-Noncovalent-Interaction-Stabilized Layered Dion-Jacobson
 Perovskite for Efficient Solar Cells.
;
_journal_name_full               'Nano letters'
_journal_paper_doi               10.1021/acs.nanolett.1c01505
_journal_year                    2021
_chemical_formula_sum            'C8 H10 F4 I4 N2 Pb'
_chemical_formula_weight         924.97
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.9420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0661(4)
_cell_length_b                   8.5368(3)
_cell_length_c                   8.5165(3)
_cell_measurement_reflns_used    7658
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      53.88
_cell_measurement_theta_min      2.97
_cell_volume                     940.84(6)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      210(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8161
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         53.879
_diffrn_reflns_theta_min         2.971
_exptl_absorpt_coefficient_mu    47.312
_exptl_absorpt_correction_T_max  0.3012
_exptl_absorpt_correction_T_min  0.1258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    3.265
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         2.452
_refine_diff_density_min         -2.650
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       0.0041(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     90
_refine_ls_number_reflns         1722
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0390
_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^)+(0.0568P)^2^+7.0880P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1699
_reflns_number_total             1722
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl1c01505_si_002.cif
_cod_data_source_block           11_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1563711
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.070
_shelx_estimated_absorpt_t_max   0.116
_shelx_res_checksum              95805
_shelx_hkl_checksum              42959