Aryl-Perfluoroaryl Interaction in Two-Dimensional Organic‒Inorganic Hybrid Perovskites Boosts Stability and Photovoltaic Efficiency
Hu, Jun; Oswald, Iain W. H.; Hu, Huamin; Stuard, Samuel J.; Nahid, Masrur Morshed; Yan, Liang; Chen, Zheng; Ade, Harald; Neilson, James R.; You, Wei; ACS Materials Letters 1 (2019) 171–; doi:10.1021/acsmaterialslett.9b00102

data_4515189
_publ_section_title
;
 Aryl-Perfluoroaryl Interaction in Two-Dimensional Organic--Inorganic
 Hybrid Perovskites Boosts Stability and Photovoltaic Efficiency
;
_journal_issue                   1
_journal_name_full               'ACS Materials Letters'
_journal_page_first              171
_journal_paper_doi               10.1021/acsmaterialslett.9b00102
_journal_volume                  1
_journal_year                    2019
_chemical_formula_sum            'C32 H38 F10 I8 N4 Pb2'
_chemical_formula_weight         2098.24
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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2018-09-14 # Formatted by publCIF

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_cell_angle_beta                 79.708(2)
_cell_angle_gamma                89.976(2)
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_cell_length_c                   17.2102(11)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    302(2)
_cell_measurement_theta_max      26.46
_cell_measurement_theta_min      2.42
_cell_volume                     2548.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'APEX3 (Bruker-AXS, 2015)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      302(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'HELIOS optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67086
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_diffrn_reflns_theta_max         26.562
_diffrn_reflns_theta_min         1.664
_diffrn_source                   'I\m microfocus tube'
_exptl_absorpt_coefficient_mu    11.508
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.735
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         5.121
_refine_diff_density_min         -1.435
_refine_diff_density_rms         0.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         10581
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0717
_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^)+(0.0661P)^2^+64.0330P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7003
_reflns_number_total             10581
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tz9b00102_si_001.cif
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_publcif_datablock.id            {924dd1d4-b1f1-470c-a00a-faeb52fc57db}
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