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_1566323
_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     dual
_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                   7.8835(3)
_cell_length_b                   8.0680(3)
_cell_length_c                   20.1237(8)
_cell_measurement_reflns_used    4161
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.4720
_cell_measurement_theta_min      3.9540
_cell_volume                     1279.95(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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    -31.00  12.00   0.50    2.00    --    1.10  77.00 -90.00   86
  2  \w      5.00  36.00   0.50    2.00    --    1.10  77.00-150.00   62
  3  \w      5.00  47.00   0.50    2.00    --    1.10  77.00 150.00   84
  4  \w    -30.00   1.00   0.50    2.00    --    1.10  77.00  30.00   62
;
_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      0.0788730000
_diffrn_orient_matrix_UB_12      0.0112160000
_diffrn_orient_matrix_UB_13      -0.0163664000
_diffrn_orient_matrix_UB_21      0.0433087000
_diffrn_orient_matrix_UB_22      -0.0200401000
_diffrn_orient_matrix_UB_23      0.0298407000
_diffrn_orient_matrix_UB_31      0.0001372000
_diffrn_orient_matrix_UB_32      -0.0848335000
_diffrn_orient_matrix_UB_33      -0.0091976000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5033
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.022
_diffrn_reflns_theta_max         25.022
_diffrn_reflns_theta_min         3.613
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Mo) X-ray DW Source'
_exptl_absorpt_coefficient_mu    22.507
_exptl_absorpt_correction_T_max  0.02690
_exptl_absorpt_correction_T_min  0.01205
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    2.953
_exptl_crystal_description       sphere
_exptl_crystal_F_000             1016
_exptl_crystal_size_rad          0.178
_refine_diff_density_max         3.067
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.322
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         2166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1071
_reflns_Friedel_coverage         0.705
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2060
_reflns_number_total             2166
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            SMBAPbBr3_100.cif
_cod_data_source_block           SMBAPbBr3_100
_cod_database_code               1566323
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C8H12Br3NPb
_reflns_odcompleteness_completeness 98.31
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.99(2)
 0.01(2)
2. 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
3.a Ternary CH refined with riding coordinates:
 C3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C2(H2), C5(H5), C7(H7)
3.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), C0AA(H0AA,H0AB,H0AC)
;
_shelx_res_checksum              4552
_shelx_hkl_checksum              90248
_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 2.728
_oxdiff_exptl_absorpt_empirical_full_min 0.508