Exciton Self-Trapping in Hybrid Lead Halides: Role of Halogen.
Gautier, Romain; Paris, Michael; Massuyeau, Florian; Journal of the American Chemical Society 141 (2019) 12619–12623; doi:10.1021/jacs.9b04262

data_4127747
_publ_section_title
;
 Exciton Self-Trapping in Hybrid Lead Halides: Role of Halogen.
;
_journal_issue                   32
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12619
_journal_page_last               12623
_journal_paper_doi               10.1021/jacs.9b04262
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         '1.38(I1.45 Pb0.36)'
_chemical_formula_sum            'I2 Pb0.5'
_chemical_formula_weight         357.40
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_symmetry_space_group_name_Hall  'P -4 2ab'
_symmetry_space_group_name_H-M   'P -4 21 m'
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.335(2)
_cell_length_b                   16.335(2)
_cell_length_c                   6.4559(13)
_cell_measurement_temperature    100
_cell_volume                     1722.6(5)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2046
_diffrn_reflns_av_unetI/netI     0.0964
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            11838
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.074
_diffrn_reflns_theta_max         25.074
_diffrn_reflns_theta_min         6.418
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.909
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1503 before and 0.1055 after correction.
The Ratio of minimum to maximum transmission is 0.5154.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.756
_exptl_crystal_description       needle
_exptl_crystal_F_000             1176
_refine_diff_density_max         3.997
_refine_diff_density_min         -2.207
_refine_diff_density_rms         0.476
_refine_ls_abs_structure_details
;
 Flack x determined using 267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.52(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.309
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.309
_refine_ls_R_factor_all          0.1846
_refine_ls_R_factor_gt           0.1180
_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^)+(0.1385P)^2^+35.9475P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2876
_refine_ls_wR_factor_ref         0.3564
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                911
_reflns_number_total             1569
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b04262_si_002.cif
_cod_data_source_block           aa
_cod_original_formula_sum        'I2 Pb0.50'
_cod_database_code               4127747
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Others
 Sof(I08)=1-FVAR(1)
 Sof(Pb02)=Sof(I06)=Sof(I07)=0.5*(1-FVAR(2))
 Sof(Pb01)=Sof(I03)=Sof(I05)=0.5*FVAR(2)
 Sof(I04)=FVAR(1)
;
_olex2_submission_special_instructions 'No special instructions were received'