Bulk Photovoltaic Effect in a Pair of Chiral-Polar Layered Perovskite-Type Lead Iodides Altered by Chirality of Organic Cations.
Huang, Po-Jung; Taniguchi, Kouji; Miyasaka, Hitoshi; Journal of the American Chemical Society 141 (2019) 14520–14523; doi:10.1021/jacs.9b06815

data_4127637
_publ_section_title
;
 Bulk Photovoltaic Effect in a Pair of Chiral-Polar Layered
 Perovskite-Type Lead Iodides Altered by Chirality of Organic Cations.
;
_journal_issue                   37
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14520
_journal_page_last               14523
_journal_paper_doi               10.1021/jacs.9b06815
_journal_volume                  141
_journal_year                    2019
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C57 H102 I21 N9 Pb6'
_chemical_formula_sum            'C57 H102 I21 N9 Pb6'
_chemical_formula_weight         4821.69
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.405(2)
_cell_angle_beta                 82.793(2)
_cell_angle_gamma                71.6720(18)
_cell_formula_units_Z            2
_cell_length_a                   12.3924(2)
_cell_length_b                   19.6540(4)
_cell_length_c                   23.3396(6)
_cell_measurement_reflns_used    18617
_cell_measurement_temperature    103
_cell_measurement_theta_max      31.40
_cell_measurement_theta_min      2.23
_cell_volume                     5304.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 28.626
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36844
_diffrn_reflns_point_group_measured_fraction_full 0.703
_diffrn_reflns_point_group_measured_fraction_max 0.700
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.579
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    15.652
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    3.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4224.00
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.039
_exptl_crystal_size_min          0.015
_refine_diff_density_max         6.09
_refine_diff_density_min         -4.37
_refine_ls_abs_structure_details
;
 Flack x determined using 5793 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.154(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     1714
_refine_ls_number_reflns         27622
_refine_ls_number_restraints     1298
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0911
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1156P)^2^+411.1430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2424
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.429
_reflns_Friedel_fraction_max     0.423
_reflns_number_gt                25208
_reflns_number_total             27622
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja9b06815_si_002.cif
_cod_data_source_block           (S)-B-(Me)(PhC2H3)NH3-MeNH3-Pb2I7-n2
_cod_database_code               4127637
_shelx_res_checksum              50797
_shelx_hkl_checksum              21601