Processing Dependent Influence of the Hole Transport Layer Ionization Energy on Methylammonium Lead Iodide Perovskite Photovoltaics.
Park, So Min; Mazza, Samuel M.; Liang, Zhiming; Abtahi, Ashkan; Boehm, Alex M.; Parkin, Sean R.; Anthony, John E.; Graham, Kenneth R.; ACS applied materials & interfaces 10 (2018) 15548–15557; doi:10.1021/acsami.7b16894

data_4515396
_publ_section_title
;
 Processing Dependent Influence of the Hole Transport Layer Ionization
 Energy on Methylammonium Lead Iodide Perovskite Photovoltaics.
;
_journal_issue                   18
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              15548
_journal_page_last               15557
_journal_paper_doi               10.1021/acsami.7b16894
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C46 H42 N2 Si'
_chemical_formula_sum            'C46 H42 N2 Si'
_chemical_formula_weight         650.90
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-2014/7 and CIFFIX'
_cell_angle_alpha                90
_cell_angle_beta                 100.609(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4395(3)
_cell_length_b                   13.8170(2)
_cell_length_c                   18.3269(3)
_cell_measurement_reflns_used    9833
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.10
_cell_measurement_theta_min      4.47
_cell_volume                     3593.91(11)
_computing_cell_refinement       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_collection       '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_data_reduction        '<i>APEX2</i> (Bruker-AXS, 2006)'
_computing_molecular_graphics    '<i>XP in SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material
'<i>SHELX</i> (Sheldrick, 2008) and <i>CIFFIX</i> (Parkin, 2013)'
_computing_structure_refinement  '<i>SHELXL-2014/7</i> (Sheldrick, 2015b)'
_computing_structure_solution    '<i>SHELXT</i> (Sheldrick, 2015a)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 Proteum diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24097
_diffrn_reflns_point_group_measured_fraction_full 0.627
_diffrn_reflns_point_group_measured_fraction_max 0.624
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.204
_diffrn_reflns_theta_min         4.466
_diffrn_source                   'fine-focus rotating anode'
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '<i>SADABS</i> (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
; 
Flack 'x' determined using 812 quotients [(I+)-(I-)]/[(I+)+(I-)] 
[Parsons, Flack and Wagner (2013)]. 
;
_refine_ls_abs_structure_Flack   0.021(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         4107
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0531P)^2^+1.1592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.255
_reflns_Friedel_fraction_full    0.256
_reflns_Friedel_fraction_max     0.254
_reflns_number_gt                4075
_reflns_number_total             4107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am7b16894_si_004.cif
_cod_data_source_block           x16125
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4515396
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.907
_exptl_absorpt_special_details
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by x-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the x-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;
_shelx_res_checksum              69869
_shelx_hkl_checksum              68374