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_4003236
_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),3(CH3NH3),Pb4I13
_chemical_formula_sum            'C11 H42 I13 N5 Pb4'
_chemical_formula_weight         2722.95
_chemical_name_common            'Bytulammonium 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                   8.9274(4)
_cell_length_b                   64.383(3)
_cell_length_c                   8.8816(4)
_cell_measurement_reflns_used    7976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.88
_cell_measurement_theta_min      2.47
_cell_volume                     5104.9(4)
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            13717
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.471
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.20
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    21.026
_exptl_absorpt_correction_T_max  0.6753
_exptl_absorpt_correction_T_min  0.0740
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   X-SHAPE
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.543
_exptl_crystal_description       'rectangular plate'
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.079
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.009
_refine_diff_density_max         1.746
_refine_diff_density_min         -1.470
_refine_diff_density_rms         0.234
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.435(35)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     135
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0736P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1387
_reflns_Friedel_coverage         0.982
_reflns_Friedel_fraction_full    0.970
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                2625
_reflns_number_total             4671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b00847_si_002.cif
_cod_data_source_block           BA2MA3Pb4I13_Cc2m
_cod_original_sg_symbol_Hall     C-2c-2c
_cod_database_code               4003236
_shelxl_version_number           2013-4
_shelx_res_checksum              94196
_shelx_hkl_checksum              66224