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_1545319
_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, C2 H5 N'
_chemical_formula_sum            'C H5 Br3 N2 Pb'
_chemical_formula_weight         491.99
_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   geom
_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                   5.96976(19)
_cell_length_b                   5.96976(19)
_cell_length_c                   5.96976(19)
_cell_measurement_reflns_used    941
_cell_measurement_temperature    300.3(4)
_cell_measurement_theta_max      25.5790
_cell_measurement_theta_min      4.7900
_cell_volume                     212.751(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (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      300
_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 0.967
_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      5.00  30.00   1.00    3.00    --   17.19  57.00  90.00   25
  2  \w     63.00  89.00   1.00    3.00    --   17.19 178.00   0.00   26
  3  \w    -10.00  84.00   1.00    3.00    --   17.19  77.00-150.00   94
  4  \w      5.00  56.00   1.00    3.00    --   17.19 -99.00   0.00   51
  5  \w    -43.00  42.00   1.00    3.00    --   17.19 -19.00 -90.00   85
  6  \w    -49.00  44.00   1.00    3.00    --   17.19 -77.00  90.00   93
;
_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      -0.1165584000
_diffrn_orient_matrix_UB_12      0.0084147000
_diffrn_orient_matrix_UB_13      0.0215552000
_diffrn_orient_matrix_UB_21      -0.0232651000
_diffrn_orient_matrix_UB_22      -0.0381252000
_diffrn_orient_matrix_UB_23      -0.1101123000
_diffrn_orient_matrix_UB_31      -0.0012562000
_diffrn_orient_matrix_UB_32      -0.1122434000
_diffrn_orient_matrix_UB_33      0.0387992000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1800
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.635
_diffrn_reflns_theta_min         3.413
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    33.821
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.050
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (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    3.840
_exptl_crystal_description       block
_exptl_crystal_F_000             212
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.116
_refine_diff_density_max         0.918
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0148(16)
_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   1.265
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         87
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.265
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0213
_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^)+(0.0185P)^2^+0.4016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                84
_reflns_number_total             87
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nl6b05022_si_002.cif
_cod_data_source_block           300-bcorr2
_cod_depositor_comments
'Adding full bibliography for 1545319--1545320.cif.'
_cod_original_cell_volume        212.75(2)
_cod_database_code               1545319
_chemical_oxdiff_formula         'Pb Br3 C N2 H5'
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
2. Others
 Uiso(C1)=Uiso(N2)=Uiso(N3)=FVAR(1)
 Fixed Sof: C1(0.02083) H1(0.02083) N2(0.02083) H2A(0.02083) H2B(0.02083)
 N3(0.02083) H3A(0.02083) H3B(0.02083)
3.a Free rotating group:
 C1(N2,N3)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1)
3.c X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N3(H3A,H3B)
;
_shelx_res_checksum              63601
_shelx_hkl_checksum              40758
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.628
_oxdiff_exptl_absorpt_spherical_max 0.083
_oxdiff_exptl_absorpt_spherical_min 0.056