Highly efficient self-trapped exciton emission in a one-dimensional face-shared hybrid lead bromide.
Qi, Zhikai; Chen, Yali; Guo, Yao; Yang, Xuelian; Gao, Huizhi; Zhou, Guojun; Li, Shi-Li; Zhang, Xian-Ming; Chemical communications (Cambridge, England) 57 (2021) 2495–2498; doi:10.1039/d0cc08218j

data_7127910
_publ_section_title
;
 Highly efficient self-trapped exciton emission in a one-dimensional
 face-shared hybrid lead bromide.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2495
_journal_page_last               2498
_journal_paper_doi               10.1039/d0cc08218j
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'Br3 Pb, C7 H15 Cl N'
_chemical_formula_sum            'C7 H15 Br3 Cl N Pb'
_chemical_formula_weight         595.57
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-10-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2021-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.324(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9554(13)
_cell_length_b                   16.2655(17)
_cell_length_c                   7.9831(8)
_cell_measurement_reflns_used    2391
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4670
_cell_measurement_theta_min      3.7370
_cell_volume                     1342.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 97-2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0710
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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      2.00  44.00   1.00   50.00    --   24.13 -19.00-180.00   42
  2  \w     35.00  92.00   1.00   50.00    --   24.13 178.00 -60.00   57
  3  \w      6.00  91.00   1.00   50.00    --   24.13  38.00   0.00   85
  4  \w    -48.00   1.00   1.00   50.00    --  -24.44 -77.00-150.00   49
  5  \w    -80.00 -45.00   1.00   50.00    --  -24.44 131.00 -59.00   35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679710000
_diffrn_orient_matrix_UB_12      0.0038332000
_diffrn_orient_matrix_UB_13      -0.0383747000
_diffrn_orient_matrix_UB_21      0.0059525000
_diffrn_orient_matrix_UB_22      0.0434830000
_diffrn_orient_matrix_UB_23      0.0044385000
_diffrn_orient_matrix_UB_31      0.0056727000
_diffrn_orient_matrix_UB_32      0.0006188000
_diffrn_orient_matrix_UB_33      -0.0859952000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7907
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    21.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06089
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.983
_refine_diff_density_min         -7.004
_refine_diff_density_rms         0.742
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.1128
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1640P)^2^+23.1073P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2531
_refine_ls_wR_factor_ref         0.3068
_reflns_number_gt                2287
_reflns_number_total             3698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0cc08218j2.cif
_cod_data_source_block           (2cepiH)PbBr3
_cod_depositor_comments          'Adding full bibliography for 7127910.cif.'
_cod_database_code               7127910
_chemical_oxdiff_formula         C/H/N/Pb/Br
_reflns_odcompleteness_completeness 98.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C1(H1a,H1b), C7(H7a,H7b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b),
 C3(H3a,H3b)
;
_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 4.503
_oxdiff_exptl_absorpt_empirical_full_min 0.336