Efficient Trap-Mediated Mn2+ Dopant Emission in Two Dimensional Single-Layered Perovskite (CH3CH2NH3)2PbBr4
Luo, Binbin; Guo, Yan; Li, Xianli; Xiao, Yonghong; Huang, Xiaochun; Zhang, Jin Z.; The Journal of Physical Chemistry C 123 (2019) 14239–; doi:10.1021/acs.jpcc.9b02649

data_1554139
_publ_section_title
;
 Efficient Trap-Mediated Mn2+ Dopant Emission in Two Dimensional
 Single-Layered Perovskite (CH3CH2NH3)2PbBr4
;
_journal_issue                   23
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              14239
_journal_paper_doi               10.1021/acs.jpcc.9b02649
_journal_volume                  123
_journal_year                    2019
_chemical_formula_moiety         '0.5(Br8 Pb2), 2(C2 H8 N)'
_chemical_formula_sum            'C4 H16 Br4 N2 Pb'
_chemical_formula_weight         619.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-07-04
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 108.855(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.7549(2)
_cell_length_b                   8.23736(12)
_cell_length_c                   8.16994(15)
_cell_measurement_reflns_used    2503
_cell_measurement_temperature    298
_cell_measurement_theta_max      73.9180
_cell_measurement_theta_min      6.6950
_cell_volume                     748.64(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_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    -11.00  15.00   0.50    0.50    --    0.00  26.00  77.00   52
  2  \w     -5.00  72.00   0.50    0.50    --    0.00  57.00 -90.00  154
  3  \w     43.00  88.00   0.50    0.50    --    0.00  38.00-180.00   90
  4  \w     -6.00  20.00   0.50    0.50    --    0.00  38.00-180.00   52
  5  \w     70.00 112.00   0.50    0.50    --   95.80 -15.00 120.00   84
  6  \w     44.00 114.00   0.50    0.50    --   95.80 -61.00 120.00  140
  7  \w     85.00 170.00   0.50    0.50    --   95.80  30.00 120.00  170
  8  \w     36.00  62.00   0.50    0.50    --   95.80 -15.00 120.00   52
  9  \w     76.00 118.00   0.50    0.50    --   95.80 -61.00-120.00   84
 10  \w      6.00  68.00   0.50    0.50    --   95.80 -61.00-120.00  124
 11  \w     90.00 161.00   0.50    0.50    --   95.80  15.00  30.00  142
 12  \w     46.00 114.00   0.50    0.50    --   95.80 -77.00 120.00  136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1058143000
_diffrn_orient_matrix_UB_12      -0.0633656000
_diffrn_orient_matrix_UB_13      0.0543516000
_diffrn_orient_matrix_UB_21      0.0800765000
_diffrn_orient_matrix_UB_22      0.0034878000
_diffrn_orient_matrix_UB_23      0.1910203000
_diffrn_orient_matrix_UB_31      -0.0396994000
_diffrn_orient_matrix_UB_32      0.1759359000
_diffrn_orient_matrix_UB_33      0.0157197000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3319
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.375
_diffrn_reflns_theta_min         3.974
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    34.119
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.746
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_recrystallization_method 'slowly cooling to room temperature'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.217
_refine_diff_density_min         -2.572
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       0.0094(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         1467
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0460
_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^)+(0.1049P)^2^+0.0472P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1313
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1356
_reflns_number_total             1467
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp9b02649_si_002.cif
_cod_data_source_block           180504g
_cod_database_code               1554139
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Pb Br'
_shelx_estimated_absorpt_t_max   0.280
_shelx_estimated_absorpt_t_min   0.056
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2B-C1B
 1.53 with sigma of 0.02
 N1B-C1B
 1.47 with sigma of 0.02
 C2B-N1B
 2.6 with sigma of 0.02
 N1A-C1A
 1.47 with sigma of 0.02
 C2A-C1A
 1.53 with sigma of 0.02
3. Rigid bond restraints
 N1B, C1B, C2B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1A, C1A, C2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
N1B \\sim C1B \\sim C2B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
N1A \\sim C1A \\sim C2A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(N1B) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C2B) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(N1A) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
5. Others
 Fixed Sof: N1B(0.6) H1BA(0.6) H1BB(0.6) H1BC(0.6) C1B(0.6) H1BD(0.6)
 H1BE(0.6) C2B(0.6) H2BA(0.6) H2BB(0.6) H2BC(0.6) C2A(0.4) H2AA(0.4) H2AB(0.4)
 H2AC(0.4) C1A(0.4) H1AA(0.4) H1AB(0.4) N1A(0.4) H1AC(0.4) H1AD(0.4) H1AE(0.4)
6.a Riding coordinates:
 C2A(H2AA,H2AB,H2AC)
6.b Secondary CH2 refined with riding coordinates:
 C1B(H1BD,H1BE), C1A(H1AA,H1AB)
6.c Idealised Me refined as rotating group:
 N1B(H1BA,H1BB,H1BC), C2B(H2BA,H2BB,H2BC), N1A(H1AC,H1AD,H1AE)
;
_shelx_res_checksum              59867
_shelx_hkl_checksum              55673
_olex2_exptl_crystal_mounting_method 'loop ring'
_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 2.548
_oxdiff_exptl_absorpt_empirical_full_min 0.510