Unbalanced Hole and Electron Diffusion in Lead Bromide Perovskites.
Elbaz, Giselle A.; Straus, Daniel B.; Semonin, Octavi E.; Hull, Trevor D.; Paley, Daniel W.; Kim, Philip; Owen, Jonathan S.; Kagan, Cherie R.; Roy, Xavier; Nano letters 17 (2017) 1727–1732; doi:10.1021/acs.nanolett.6b05022

data_1545320
_publ_section_title
;
 Unbalanced Hole and Electron Diffusion in Lead Bromide Perovskites.
;
_journal_issue                   3
_journal_name_full               'Nano letters'
_journal_page_first              1727
_journal_page_last               1732
_journal_paper_doi               10.1021/acs.nanolett.6b05022
_journal_volume                  17
_journal_year                    2017
_chemical_formula_moiety         'Br3 Pb, C H6 N'
_chemical_formula_sum            'C H6 Br3 N Pb'
_chemical_formula_weight         478.99
_space_group_crystal_system      cubic
_space_group_IT_number           221
_space_group_name_Hall           '-P 4 2 3'
_space_group_name_H-M_alt        'P m -3 m'
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2016-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3353 for OlexSys, GUI svn.r5261)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   5.91950(10)
_cell_length_b                   5.91950(10)
_cell_length_c                   5.91950(10)
_cell_measurement_reflns_used    1650
_cell_measurement_temperature    293.92(10)
_cell_measurement_theta_max      27.9110
_cell_measurement_theta_min      4.8580
_cell_volume                     207.422(6)
_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    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -12.00  84.00   1.00    3.00    --   17.35  19.00 -60.00   96
  2  \w     20.00  74.00   1.00    3.00    --   17.35  57.00  60.00   54
  3  \w      1.00  85.00   1.00    3.00    --   17.35  57.00   0.00   84
  4  \w     -8.00  85.00   1.00    3.00    --   17.35  77.00 150.00   93
  5  \w    -28.00  53.00   1.00    3.00    --  -14.69  57.00 -90.00   81
  6  \w    -17.00  56.00   1.00    3.00    --   17.35 -99.00   0.00   73
  7  \w    -16.00  56.00   1.00    3.00    --   17.35 -99.00 120.00   72
  8  \w    -19.00  54.00   1.00    3.00    --   17.35 -99.00-150.00   73
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593598000
_diffrn_orient_matrix_UB_12      0.0028415000
_diffrn_orient_matrix_UB_13      -0.1040325000
_diffrn_orient_matrix_UB_21      0.0282223000
_diffrn_orient_matrix_UB_22      0.1157462000
_diffrn_orient_matrix_UB_23      -0.0129454000
_diffrn_orient_matrix_UB_31      0.1001745000
_diffrn_orient_matrix_UB_32      -0.0309867000
_diffrn_orient_matrix_UB_33      -0.0579880000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2955
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.432
_diffrn_reflns_theta_min         3.442
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    34.680
_exptl_absorpt_correction_T_max  0.045
_exptl_absorpt_correction_T_min  0.011
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    3.835
_exptl_crystal_description       block
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.284
_exptl_crystal_size_min          0.218
_refine_diff_density_max         1.013
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.209
_refine_ls_extinction_coef       0.038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.220
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         85
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.204
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0423P)^2^+0.0062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0669
_reflns_Friedel_coverage         0.000
_reflns_number_gt                84
_reflns_number_total             85
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl6b05022_si_003.cif
_cod_data_source_block           acorr
_cod_depositor_comments
'Adding full bibliography for 1545319--1545320.cif.'
_cod_original_cell_volume        207.422(11)
_cod_database_code               1545320
_chemical_oxdiff_formula         'Pb Br3 C H6 N'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Sof: N1(0.0208) H1A(0.0208) H1B(0.0208) H1C(0.0208) C2(0.0208)
 H2A(0.0208) H2B(0.0208) H2C(0.0208)
 Fixed U12: Pb1(0) Br2(0)
 Fixed U13: Pb1(0) Br2(0)
 Fixed U23: Pb1(0) Br2(0)
 Fixed Uiso: H1A(0.06) H1B(0.06) H1C(0.06) H2A(0.06) H2B(0.06) H2C(0.06)
 Fixed X: Pb1(0.5) Br2(0.5) H1A(-0.0974) H1B(0.0637) H1C(-0.1596) H2A(0.0961)
 H2B(0.157) H2C(-0.0823)
 Fixed Y: Pb1(0.5) Br2(0.5) H1A(0.196) H1B(0.1916) H1C(0.0936) H2A(-0.1865)
 H2B(-0.0775) H2C(-0.185)
 Fixed Z: Pb1(0.5) Br2(0) H1A(-0.1017) H1B(0.0836) H1C(0.1126) H2A(0.0616)
 H2B(-0.172) H2C(-0.1343)
;
_shelx_res_checksum              59652
_shelx_hkl_checksum              84645
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.473
_oxdiff_exptl_absorpt_empirical_full_min 0.499
_oxdiff_exptl_absorpt_spherical_max 0.026
_oxdiff_exptl_absorpt_spherical_min 0.008