Tunable broad-band white-light emission in two-dimensional (110)-oriented lead bromide perovskite (C3H8N6)[PbBr4]: optical, electronic and luminescence properties
Msalmi, Rawia; Elleuch, Slim; Hamdi, Besma; Radicchi, Eros; Tozri, Anowar; Naïli, Houcine; Berber, Mohamed R.; New Journal of Chemistry 45 (2021) 20850–20859; doi:10.1039/D1NJ03838A

data_7061025
_publ_section_title
;
 Tunable broad-band white-light emission in two-dimensional (110)-oriented
 lead bromide perovskite (C3H8N6)[PbBr4]: optical, electronic and
 luminescence properties
;
_journal_issue                   44
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20850
_journal_page_last               20859
_journal_paper_doi               10.1039/D1NJ03838A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'Br4 Pb, C3 H8 N6'
_chemical_formula_sum            'C3 H8 Br4 N6 Pb'
_chemical_formula_weight         654.95
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-10-03 deposited with the CCDC.	2021-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.132(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.0130(4)
_cell_length_b                   21.3814(14)
_cell_length_c                   10.2099(6)
_cell_measurement_reflns_used    4010
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.5
_cell_volume                     1272.92(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14718
_diffrn_reflns_theta_full        30.91
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    25.786
_exptl_absorpt_correction_T_max  0.045
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Coppens et al., 1965)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    3.418
_exptl_crystal_density_meas      3.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1160.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.377
_refine_diff_density_min         -1.981
_refine_diff_density_rms         0.429
_refine_ls_extinction_coef       0.0009(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         4010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                2639
_reflns_number_total             4023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1nj03838a2.cif
_cod_data_source_block           C3H8N6_PbBr4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061025.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7061025