Breaking Forbidden Transitions for Emission of Self-Trapped Excitons in Two Dimensional (F<sub>2</sub>CHCH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>CdBr<sub>4</sub> Perovskite through Pb Alloying.
Luo, Binbin; Liang, Dehai; Sun, Shanshan; Xiao, Yonghong; Lian, Xin; Li, Xianli; Li, Ming-De; Huang, Xiao-Chun; Zhang, Jin Z.; The journal of physical chemistry letters 11 (2020) 199–205; doi:10.1021/acs.jpclett.9b03213

data_8000395
_publ_section_title
;
 Breaking Forbidden Transitions for Emission of Self-Trapped Excitons in
 Two Dimensional
 (F<sub>2</sub>CHCH<sub>2</sub>NH<sub>3</sub>)<sub>2</sub>CdBr<sub>4</sub>
 Perovskite through Pb Alloying.
;
_journal_issue                   1
_journal_name_full               'The journal of physical chemistry letters'
_journal_page_first              199
_journal_page_last               205
_journal_paper_doi               10.1021/acs.jpclett.9b03213
_journal_volume                  11
_journal_year                    2020
_chemical_formula_moiety         '0.5(Br8 Cd2), 2(C2 H6 F2 N)'
_chemical_formula_sum            'C4 H12 Br4 Cd F4 N2'
_chemical_formula_weight         596.20
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-04-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8696(3)
_cell_length_b                   7.6640(2)
_cell_length_c                   22.6439(7)
_cell_measurement_reflns_used    2526
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.8920
_cell_measurement_theta_min      5.6390
_cell_volume                     1365.71(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_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     32.00  76.00   0.50    0.50    --   39.10  57.00-180.00   88
  2  \w     11.00 124.00   0.50    0.50    --   39.10  57.00  30.00  226
  3  \w     31.00  95.00   0.50    0.50    --  104.60 -38.00   0.00  128
  4  \w     16.00 124.00   0.50    0.50    --  104.60 -50.00  60.00  216
  5  \w     64.00 160.00   0.50    0.50    --  104.60  77.00 -90.00  192
  6  \w     60.00 129.00   0.50    0.50    --  104.60  82.00-150.00  138
  7  \w     88.00 114.00   0.50    0.50    --   39.10  57.00-150.00   52
  8  \w     67.00 103.00   0.50    0.50    --   39.10  57.00 -90.00   72
  9  \w     18.00  44.00   0.50    0.50    --   39.10  57.00 -90.00   52
 10  \w     72.00  98.00   0.50    0.50    --  104.00  50.00-180.00   52
 11  \w    160.00 186.00   0.50    0.50    --  104.00  63.00-180.00   52
 12  \w    119.00 146.00   0.50    0.50    --  104.00  63.00-180.00   54
 13  \w     15.00  53.00   0.50    0.50    --  104.00  25.00 120.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0952237000
_diffrn_orient_matrix_UB_12      -0.1046037000
_diffrn_orient_matrix_UB_13      -0.0476979000
_diffrn_orient_matrix_UB_21      0.1634778000
_diffrn_orient_matrix_UB_22      -0.1026978000
_diffrn_orient_matrix_UB_23      -0.0136515000
_diffrn_orient_matrix_UB_31      -0.0498748000
_diffrn_orient_matrix_UB_32      -0.1378073000
_diffrn_orient_matrix_UB_33      0.0465182000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            3485
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.367
_diffrn_reflns_theta_min         3.904
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    26.772
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.900
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.604
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0812P)^2^+1.9651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1080
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1259
_reflns_number_total             1297
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz9b03213_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 8000395.cif.'
_cod_database_code               8000395
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C)
;
_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 9.213
_oxdiff_exptl_absorpt_empirical_full_min 0.459