Free Carriers versus Self-Trapped Excitons at Different Facets of Ruddlesden-Popper Two-Dimensional Lead Halide Perovskite Single Crystals.
Liang, Mingli; Lin, Weihua; Zhao, Qian; Zou, Xianshao; Lan, Zhenyun; Meng, Jie; Shi, Qi; Castelli, Ivano E.; Canton, Sophie E.; Pullerits, Tönu; Zheng, Kaibo; The journal of physical chemistry letters 12 (2021) 4965–4971; doi:10.1021/acs.jpclett.1c01148

data_8000499
_publ_section_title
;
 Free Carriers versus Self-Trapped Excitons at Different Facets of
 Ruddlesden-Popper Two-Dimensional Lead Halide Perovskite Single Crystals.
;
_journal_issue                   20
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              4965
_journal_page_last               4971
_journal_paper_doi               10.1021/acs.jpclett.1c01148
_journal_volume                  12
_journal_year                    2021
_chemical_formula_sum            'C11 H37 Br7 N4 Pb2'
_chemical_formula_weight         1199.20
_space_group_IT_number           37
_space_group_name_Hall           'C 2 -2c'
_space_group_name_H-M_alt        'C c c 2'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C c c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3250(6)
_cell_length_b                   42.717(4)
_cell_length_c                   8.3250(8)
_cell_measurement_reflns_used    2028
_cell_measurement_temperature    297.13(10)
_cell_measurement_theta_max      23.5260
_cell_measurement_theta_min      3.7250
_cell_volume                     2960.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297.13(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12995
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    20.811
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         3.253
_refine_diff_density_min         -2.373
_refine_diff_density_rms         0.259
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1241
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0574P)^2^+63.6102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1707
_reflns_number_gt                1727
_reflns_number_total             3022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jz1c01148_si_005.cif
_cod_data_source_block           n-PAPB
_cod_depositor_comments
'Adding full bibliography for 8000498--8000500.cif.'
_cod_original_cell_volume        2960.5(4)
_cod_original_sg_symbol_H-M      Ccc2
_cod_database_code               8000499