Structural Distortion and Bandgap Increase of Two-Dimensional Perovskites Induced by Trifluoromethyl Substitution on Spacer Cations.
Wang, Pei-Xi; Najarian, Amin Morteza; Hao, Zhaomin; Johnston, Andrew; Voznyy, Oleksandr; Hoogland, Sjoerd; Sargent, Edward H.; The journal of physical chemistry letters 11 (2020) 10144–10149; doi:10.1021/acs.jpclett.0c02909

data_8000467
_publ_section_title
;
 Structural Distortion and Bandgap Increase of Two-Dimensional Perovskites
 Induced by Trifluoromethyl Substitution on Spacer Cations.
;
_journal_issue                   23
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              10144
_journal_page_last               10149
_journal_paper_doi               10.1021/acs.jpclett.0c02909
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         'I4 Pb, 2(C8 H9 F3 N)'
_chemical_formula_sum            'C16 H18 F6 I4 N2 Pb'
_chemical_formula_weight         1067.11
_chemical_name_common
'Bis[4-(Trifluoromethyl)benzylammonium] Lead(II) Tetraiodide; [4-(Trifluoromethyl)benzylammonium]2PbI4'
_chemical_name_systematic
'Bis{[4-(Trifluoromethyl)phenyl]methanammonium} Lead(II) Tetraiodide'
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_space_group_name_Hall           '-P 2ybc'
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_cell_angle_gamma                90
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_cell_length_b                   8.4180(5)
_cell_length_c                   8.6907(6)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.27
_cell_volume                     1311.38(15)
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_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_min       -11
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_min         2.272
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'sealed tube with Bruker Triumph monochromator'
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'Re-crystallisation from solvent: Aqueous solution of hydroiodic acid'
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.020
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_refine_diff_density_min         -0.950
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_refine_ls_extinction_coef       0.00202(15)
_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   0.999
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_refine_ls_R_factor_all          0.0443
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_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^)+(0.0349P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0635
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2362
_reflns_number_total             2969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz0c02909_si_002.cif
_cod_data_source_block           WANG_PEI-XI_CRYSTAL2020FEB03A_XRAY2020MAR00A
_cod_depositor_comments          'Adding full bibliography for 8000467.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8000467
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.468
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              3798
_shelx_hkl_checksum              17493