Ruddlesden‒Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors
Stoumpos, Constantinos C.; Cao, Duyen H.; Clark, Daniel J.; Young, Joshua; Rondinelli, James M.; Jang, Joon I.; Hupp, Joseph T.; Kanatzidis, Mercouri G.; Chemistry of Materials 28 (2016) 2852–; doi:10.1021/acs.chemmater.6b00847

data_4003234
_publ_section_title
;
 Ruddlesden--Popper Hybrid Lead Iodide Perovskite 2D Homologous
 Semiconductors
;
_journal_issue                   8
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2852
_journal_paper_doi               10.1021/acs.chemmater.6b00847
_journal_volume                  28
_journal_year                    2016
_chemical_formula_moiety         2(C4H9NH3),(CH3NH3),Pb2I7
_chemical_formula_sum            'C9 H30 I7 N3 Pb2'
_chemical_formula_weight         1483.04
_chemical_name_common            'Butylammonium Methylammonium Lead Iodide'
_space_group_IT_number           40
_space_group_name_Hall           'C -2c -2c'
_space_group_name_H-M_alt        'C c 2 m'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      40
_symmetry_space_group_name_H-M   'C c 2 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9470(4)
_cell_length_b                   39.347(2)
_cell_length_c                   8.8589(6)
_cell_measurement_reflns_used    6699
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.68
_cell_measurement_theta_min      2.76
_cell_volume                     3118.7(3)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9452
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.521
_exptl_absorpt_coefficient_mu    17.712
_exptl_absorpt_correction_T_max  0.4256
_exptl_absorpt_correction_T_min  0.0622
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    3.159
_exptl_crystal_description       'Rectangular plate'
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.933
_refine_diff_density_min         -1.687
_refine_diff_density_rms         0.211
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     79
_refine_ls_number_reflns         2732
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0768P)^2^+22.2041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1394
_refine_ls_wR_factor_ref         0.1478
_reflns_Friedel_coverage         0.983
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.932
_reflns_number_gt                2274
_reflns_number_total             2732
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b00847_si_002.cif
_cod_data_source_block           BA2MAPb2I7_Cc2m
_cod_database_code               4003234
_shelxl_version_number           2013-4
_shelx_res_checksum              75221
_shelx_hkl_checksum              47418