Dynamic Optical Properties of CH3NH3PbI3 Single Crystals As Revealed by One- and Two-Photon Excited Photoluminescence Measurements.
Yamada, Yasuhiro; Yamada, Takumi; Phuong, Le Quang; Maruyama, Naoki; Nishimura, Hidetaka; Wakamiya, Atsushi; Murata, Yasujiro; Kanemitsu, Yoshihiko; Journal of the American Chemical Society  (2015) 150814091520002–; doi:10.1021/jacs.5b04503

data_4124388
_publ_section_title
;
 Dynamic Optical Properties of CH3NH3PbI3 Single Crystals As Revealed by
 One- and Two-Photon Excited Photoluminescence Measurements.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              150814091520002
_journal_paper_doi               10.1021/jacs.5b04503
_journal_year                    2015
_chemical_formula_moiety         'I3 Pb, 4(C0.25 H1.50 N0.25) '
_chemical_formula_sum            'C H6 I3 N Pb'
_chemical_formula_weight         619.96
_chemical_name_common            MAPbI3
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_Hall           '-I 4 2c'
_space_group_name_H-M_alt        'I 4/m c m'
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8392(3)
_cell_length_b                   8.8392(3)
_cell_length_c                   12.6948(5)
_cell_measurement_temperature    253(2)
_cell_measurement_theta_max      25.89
_cell_measurement_theta_min      3.21
_cell_volume                     991.86(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      253(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'MoKa '
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_sigmaI/netI    0.0189
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4361
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    26.264
_exptl_absorpt_correction_T_max  0.2278
_exptl_absorpt_correction_T_min  0.1020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    4.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.230
_refine_diff_density_min         -3.389
_refine_diff_density_rms         0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         280
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[?^2^(Fo^2^)+(0.0857P)^2^+9.4355P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                270
_reflns_number_total             280
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b04503_si_002.cif
_cod_data_source_block           MAPbI3
_cod_original_sg_symbol_Hall     ' -I 4 2c '
_cod_database_code               4124388