Temperature-Responsive Photoluminescence and Elastic Properties of 1D Lead Halide Perovskites R- and S-(Methylbenzylamine)PbBr3
Feng, Rui; Fan, Jia-Hui; Li, Kai; Li, Zhi-Gang; Qin, Yan; Li, Zi-Ying; Li, Wei; Bu, Xian-He; Molecules 27 (2022) 728–; doi:10.3390/molecules27030728

data_1566322
_publ_section_title
;
 Temperature-Responsive Photoluminescence and Elastic Properties of 1D
 Lead Halide Perovskites R- and S-(Methylbenzylamine)PbBr3
;
_journal_issue                   3
_journal_name_full               Molecules
_journal_page_first              728
_journal_paper_doi               10.3390/molecules27030728
_journal_volume                  27
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Br3 Pb, C8 H12 N'
_chemical_formula_sum            'C8 H12 Br3 N Pb'
_chemical_formula_weight         569.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-01-06
_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                   7.91780(10)
_cell_length_b                   8.13630(10)
_cell_length_c                   20.5574(3)
_cell_measurement_reflns_used    4913
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.1350
_cell_measurement_theta_min      5.5160
_cell_volume                     1324.34(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -89.00  24.00   0.50    0.50    --    0.00 -57.00  60.00  226
  2  \w     60.00 129.00   0.50    0.50    --   98.20 -82.00-180.00  138
  3  \w     41.00 132.00   0.50    0.50    --   98.20 -82.00 120.00  182
  4  \w     58.00 185.00   0.50    0.50    --   98.20  77.00 -60.00  254
  5  \w     67.00 179.00   0.50    0.50    --   98.20  82.00-180.00  224
  6  \w    109.00 135.00   0.50    0.50    --   98.20  61.00-180.00   52
  7  \w     67.00 159.00   0.50    0.50    --   98.20  61.00  90.00  184
;
_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      0.0238194000
_diffrn_orient_matrix_UB_12      -0.1871899000
_diffrn_orient_matrix_UB_13      0.0064717000
_diffrn_orient_matrix_UB_21      -0.1927161000
_diffrn_orient_matrix_UB_22      -0.0220679000
_diffrn_orient_matrix_UB_23      0.0052704000
_diffrn_orient_matrix_UB_31      -0.0116930000
_diffrn_orient_matrix_UB_32      -0.0179096000
_diffrn_orient_matrix_UB_33      -0.0744906000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5348
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.551
_diffrn_reflns_theta_max         66.551
_diffrn_reflns_theta_min         4.301
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    35.067
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.854
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_refine_diff_density_max         3.284
_refine_diff_density_min         -1.271
_refine_diff_density_rms         0.251
_refine_ls_abs_structure_details
;
 Flack x determined using 902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(11)
_refine_ls_extinction_coef       0.00146(14)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0744P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.698
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2289
_reflns_number_total             2343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            SMBAPbBr3-293.cif
_cod_data_source_block           SMBAPbBr3_293
_cod_database_code               1566322
_shelx_shelxl_version_number     2014/7
_reflns_odcompleteness_completeness 99.72
_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 N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C4(H4), C8(H8), C7(H7), C5(H5)
2.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C2(H2A,H2B,H2C)
;
_shelx_res_checksum              56533
_shelx_hkl_checksum              87894
_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 5.605
_oxdiff_exptl_absorpt_empirical_full_min 0.385