Inside Perovskites: Quantum Luminescence from Bulk Cs4PbBr6 Single Crystals
De Bastiani, Michele; Dursun, Ibrahim; Zhang, Yuhai; Alshankiti, Buthainah A.; Miao, Xiao-He; Yin, Jun; Yengel, Emre; Alarousu, Erkki; Turedi, Bekir; Almutlaq, Jawaher M.; Saidaminov, Makhsud I.; Mitra, Somak; Gereige, Issam; AlSaggaf, Ahmed; Zhu, Yihan; Han, Yu; Roqan, Iman S.; Bredas, Jean-Luc; Mohammed, Omar F.; Bakr, Osman M.; Chemistry of Materials 29 (2017) 7108–; doi:10.1021/acs.chemmater.7b02415

data_4002857
_publ_section_title
;
 Inside Perovskites: Quantum Luminescence from Bulk Cs4PbBr6 Single
 Crystals
;
_journal_issue                   17
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7108
_journal_paper_doi               10.1021/acs.chemmater.7b02415
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         'Br6 Cs4 Pb1'
_chemical_formula_sum            'Br6 Cs4 Pb'
_chemical_formula_weight         1218.24
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_primary     direct
_audit_creation_date             2016-12-05
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-12-06 # Formatted by publCIF

;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.7222(3)
_cell_length_b                   13.7222(3)
_cell_length_c                   17.2990(4)
_cell_measurement_reflns_used    8849
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.2010
_cell_measurement_theta_min      4.1340
_cell_volume                     2820.97(11)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3782
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_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    -14.00  27.00   1.00   22.50    --  -12.68 -99.00-180.00   41
  2  \w    -84.00 -35.00   1.00   22.50    --  -12.68 148.00 -77.54   49
  3  \w    -10.00  87.00   1.00   22.50    --   12.99  37.00  90.00   97
  4  \w     -5.00  86.00   1.00   22.50    --   12.99  37.00-180.00   91
  5  \w    -61.00  35.00   1.00   22.50    --   12.99 -37.00  30.00   96
  6  \w     -7.00  54.00   1.00   22.50    --   12.99 -99.00 150.00   61
  7  \w    -12.00  54.00   1.00   22.50    --   12.99 -99.00 -90.00   66
  8  \w    -10.00  83.00   1.00   22.50    --   12.99  37.00   0.00   93
  9  \w     54.00  80.00   1.00   22.50    --   12.99  37.00-150.00   26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0442692000
_diffrn_orient_matrix_UB_12      0.0199570000
_diffrn_orient_matrix_UB_13      -0.0274408000
_diffrn_orient_matrix_UB_21      0.0398966000
_diffrn_orient_matrix_UB_22      0.0181770000
_diffrn_orient_matrix_UB_23      0.0304581000
_diffrn_orient_matrix_UB_31      -0.0032188000
_diffrn_orient_matrix_UB_32      -0.0532146000
_diffrn_orient_matrix_UB_33      0.0001100000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1378
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            15644
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.460
_diffrn_reflns_theta_min         4.161
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    29.313
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.06764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    4.303
_exptl_crystal_description       block
_exptl_crystal_F_000             2908
_exptl_crystal_size_max          0.099
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.026
_refine_diff_density_max         3.287
_refine_diff_density_min         -3.367
_refine_diff_density_rms         0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         938
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0430
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1309
_refine_ls_wR_factor_ref         0.1376
_reflns_Friedel_coverage         0.000
_reflns_number_gt                857
_reflns_number_total             938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b02415_si_001.cif
_cod_data_source_block           cs4pbbr6-8
_cod_depositor_comments
;

2022-02-21
Space group name changed to comply with IUCR recomendations
                 miguel
;
_cod_original_cell_volume        2820.98(13)
_cod_original_formula_sum        'Br6 Cs4 Pb1'
_cod_database_code               4002857
_publcif_datablock.id            {a300091f-f3e2-40b2-b4ba-223c6c6c093f}
_chemical_oxdiff_formula         'C18 H18 n18 Cs4 Pb1 Br6'
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
;
_shelx_shelxl_version_number     2014/7
_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 6.429
_oxdiff_exptl_absorpt_empirical_full_min 0.493
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n