Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing Connectivity to Realize Efficient and Tunable Broadband Light Emission
Zhao, Jian-Qiang; Jing, Chang-Qing; Wu, Jia-Hang; Zhang, Wei-Feng; Feng, Li-Juan; Yue, Cheng-Yang; Lei, Xiao-Wu; The Journal of Physical Chemistry C 125 (2021) 10850–10859; doi:10.1021/acs.jpcc.1c00515

data_1562677
_publ_section_title
;
 Systematic Approach of One-Dimensional Lead Perovskites with Face-Sharing
 Connectivity to Realize Efficient and Tunable Broadband Light Emission
;
_journal_issue                   20
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              10850
_journal_page_last               10859
_journal_paper_doi               10.1021/acs.jpcc.1c00515
_journal_volume                  125
_journal_year                    2021
_chemical_formula_moiety         'Br3 Pb, C7 H12 N2'
_chemical_formula_sum            'C7 H12 Br3 N2 Pb'
_chemical_formula_weight         571.11
_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     iterative
_audit_creation_date             2021-03-31
_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            8
_cell_length_a                   17.6424(2)
_cell_length_b                   7.73150(10)
_cell_length_c                   19.1592(2)
_cell_measurement_reflns_used    18790
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.8180
_cell_measurement_theta_min      4.6070
_cell_volume                     2613.36(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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    -25.00   0.00   0.50   10.00    --    0.00  92.00 -40.00   50
  2  \w     -3.00  41.00   0.50    0.05    --   37.97  92.00 -40.00   88
  3  \w    -68.00 -41.00   0.50    0.05    --  -37.97  92.00 -40.00   54
  4  \w    -38.00  15.00   0.50    0.05    --  -37.97  92.00 -40.00  106
  5  \w   -103.00 -78.00   0.50    0.15    --  -98.50  92.00 -40.00   50
  6  \w    -70.00  41.00   0.50    0.05    --  -37.97  37.00-180.00  222
  7  \w     60.00 126.00   0.50    0.05    --   37.97 178.00-180.00  132
  8  \w     65.00 125.00   0.50    0.05    --   37.97 178.00  30.00  120
  9  \w    114.00 139.00   0.50    0.15    --  112.45  92.00 -40.00   50
 10  \w   -115.00 -13.00   0.50    0.05    --  -37.97 -57.00 150.00  204
 11  \w    -84.00 -58.00   0.50    0.15    --  -98.50 -81.00  -8.37   52
 12  \w     11.00  36.00   0.50   10.00    --    0.00 -92.00-153.00   50
 13  \w    -22.00  11.00   0.50    0.05    --   37.97 -92.00-153.00   66
 14  \w     18.00  46.00   0.50    0.05    --   37.97 -92.00-153.00   56
 15  \w     -4.00  72.00   0.50    0.05    --   37.97 -99.00 -90.00  152
 16  \w    -99.00 -58.00   0.50    0.15    --  -98.50 -81.00  85.61   82
 17  \w   -177.00-116.00   0.50    0.15    --  -98.50 -81.00  85.61  122
 18  \w   -169.00 -58.00   0.50    0.15    --  -98.50 -82.00 114.37  222
 19  \w    -85.00 -58.00   0.50    0.15    --  -98.50 -83.00 146.00   54
 20  \w   -138.00-112.00   0.50    0.15    --  -98.50 -83.00 146.00   52
 21  \w     27.00 108.00   0.50    0.15    --  112.45 -94.00 150.00  162
 22  \w     37.00  88.00   0.50    0.15    --  112.45-111.00  90.00  102
 23  \w     33.00 115.00   0.50    0.15    --  112.45-111.00 150.00  164
 24  \w     27.00 101.00   0.50    0.15    --  112.45 -94.00  30.00  148
 25  \w     27.00 105.00   0.50    0.15    --  112.45 -94.00 -30.00  156
 26  \w     27.00 104.00   0.50    0.15    --  112.45 -94.00 -90.00  154
 27  \w     48.00 108.00   0.50    0.15    --  112.45 -92.00-153.00  120
 28  \w   -112.00 -66.00   0.50    0.05    --  -37.97 -77.00  60.00   92
 29  \w   -111.00  -8.00   0.50    0.05    --  -37.97 -77.00 120.00  206
 30  \w    -94.00   0.00   0.50    0.05    --  -37.97 -77.00   0.00  188
 31  \w    -62.00 -15.00   0.50    0.05    --  -37.97 -77.00  60.00   94
 32  \w    -68.00 -43.00   0.50    0.05    --  -37.97 -57.00   0.00   50
 33  \w   -107.00  -8.00   0.50    0.05    --  -37.97 -57.00-120.00  198
 34  \w   -102.00  -4.00   0.50    0.05    --  -37.97 -77.00-150.00  196
 35  \w    -90.00 -59.00   0.50    0.15    --  -98.50 -80.00-132.37   62
 36  \w   -177.00 -60.00   0.50    0.15    --  -98.50 -77.00-180.00  234
 37  \w   -126.00-100.00   0.50    0.15    --  -98.50 -80.00-132.37   52
 38  \w    -86.00 -61.00   0.50    0.15    --  -98.50 -74.00 -54.39   50
 39  \w    -98.00 -60.00   0.50    0.15    --  -98.50 -77.00  60.00   76
 40  \w    -85.00 -60.00   0.50    0.15    --  -98.50 -77.00  70.33   50
 41  \w   -159.00 -60.00   0.50    0.15    --  -98.50 -77.00  13.07  198
 42  \w   -171.00-105.00   0.50    0.15    --  -98.50 -77.00  70.33  132
 43  \w   -177.00-150.00   0.50    0.15    --  -98.50 -80.00-132.37   54
 44  \w   -148.00 -98.00   0.50    0.15    --  -98.50 -77.00-150.00  100
 45  \w    -93.00 -60.00   0.50    0.15    --  -98.50 -77.00-150.00   66
 46  \w   -171.00 -63.00   0.50    0.15    --  -98.50 -71.00-171.23  216
 47  \w   -139.00-101.00   0.50    0.15    --  -98.50 -77.00-129.34   76
 48  \w    -87.00 -60.00   0.50    0.15    --  -98.50 -77.00-129.34   54
 49  \w   -170.00 -63.00   0.50    0.15    --  -98.50 -69.00 -97.50  214
 50  \w   -161.00 -61.00   0.50    0.15    --  -98.50 -76.00 -20.35  200
 51  \w    -85.00 -60.00   0.50    0.15    --  -98.50 -77.00   0.00   50
 52  \w   -126.00 -60.00   0.50    0.15    --  -98.50 -77.00 -60.00  132
 53  \w    -96.00 -59.00   0.50    0.15    --  -98.50 -79.00  44.89   74
 54  \w   -176.00 -59.00   0.50    0.15    --  -98.50 -79.00  53.53  234
 55  \w   -173.00 -63.00   0.50    0.15    --  -98.50 -70.00 155.98  220
 56  \w    -85.00 -60.00   0.50    0.15    --  -98.50 -77.00 150.00   50
 57  \w   -130.00-105.00   0.50    0.15    --  -98.50 -77.00 150.00   50
 58  \w   -171.00-145.00   0.50    0.15    --  -98.50 -77.00 150.00   52
 59  \w   -145.00 -60.00   0.50    0.15    --  -98.50 -77.00 120.00  170
 60  \w    -86.00 -61.00   0.50    0.15    --  -98.50 -74.00 -37.56   50
 61  \w    -84.00 -59.00   0.50    0.15    --  -98.50 -80.00 -63.14   50
 62  \w   -175.00 -62.00   0.50    0.15    --  -98.50 -73.00 -48.09  226
 63  \w   -173.00-148.00   0.50    0.15    --  -98.50 -77.00 -60.00   50
 64  \w   -145.00-120.00   0.50    0.15    --  -98.50 -74.00 -54.39   50
 65  \w   -135.00-108.00   0.50    0.15    --  -98.50 -74.00 -37.56   54
 66  \w   -175.00 -60.00   0.50    0.15    --  -98.50 -77.00  92.64  230
 67  \w   -174.00-135.00   0.50    0.15    --  -98.50 -77.00 -73.83   78
 68  \w   -147.00-107.00   0.50    0.15    --  -98.50 -80.00 -63.14   80
 69  \w   -109.00 -60.00   0.50    0.15    --  -98.50 -77.00 -73.83   98
 70  \w   -175.00 -58.00   0.50    0.15    --  -98.50 -82.00-110.30  234
 71  \w   -153.00-127.00   0.50    0.15    --  -98.50 -92.00-153.00   52
 72  \w   -143.00-108.00   0.50    0.15    --  -98.50 -81.00  -8.37   70
 73  \w   -142.00-100.00   0.50    0.15    --  -98.50 -83.00 -95.80   84
 74  \w    -83.00 -58.00   0.50    0.15    --  -98.50 -83.00 -95.80   50
 75  \w   -167.00 -58.00   0.50    0.15    --  -98.50 -82.00  28.83  218
 76  \w   -166.00-141.00   0.50    0.15    --  -98.50 -81.00 137.14   50
 77  \w   -108.00 -59.00   0.50    0.15    --  -98.50 -81.00 137.14   98
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0862327000
_diffrn_orient_matrix_UB_12      -0.0223375000
_diffrn_orient_matrix_UB_13      -0.0088449000
_diffrn_orient_matrix_UB_21      -0.0126391000
_diffrn_orient_matrix_UB_22      -0.0754834000
_diffrn_orient_matrix_UB_23      -0.0734852000
_diffrn_orient_matrix_UB_31      0.0052836000
_diffrn_orient_matrix_UB_32      0.1831313000
_diffrn_orient_matrix_UB_33      -0.0313582000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            53413
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.332
_diffrn_reflns_theta_min         4.616
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    35.566
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.23994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.903
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.235
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.234
_refine_ls_extinction_coef       0.000112(13)
_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   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     71
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+37.5545P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1060
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2479
_reflns_number_total             2608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp1c00515_si_002.cif
_cod_data_source_block           Com_3
_cod_depositor_comments
'Adding full bibliography for 1562675--1562678.cif.'
_cod_database_code               1562677
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.125
_shelx_estimated_absorpt_t_min   0.053
_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) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 N1, N2, C1, C2, C3, C5, C6, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C3) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(N1) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b), C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6)
;
_shelx_hkl_checksum              74076
_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 3.048
_oxdiff_exptl_absorpt_empirical_full_min 0.601