Enhanced intrinsic white-light emission upon near-UV excitation by crystal engineering of cationic lead bromide layered materials
Yang, Huimin; Yin, Jinlin; Xu, Xiaoxiang; Fei, Honghan; Journal of Materials Chemistry C 7 (2019) 7090–; doi:10.1039/C9TC00329K

data_7237722
_publ_section_title
;
 Enhanced intrinsic white-light emission upon near-UV excitation by
 crystal engineering of cationic lead bromide layered materials
;
_journal_issue                   23
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              7090
_journal_paper_doi               10.1039/C9TC00329K
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         C8H14O4Pb3Br4
_chemical_formula_sum            'C4 H6 Br3 O2 Pb2'
_chemical_formula_weight         740.20
_chemical_name_systematic        '[Pb3Br4][C8H14O4]'
_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
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-08-10 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.753(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.574(5)
_cell_length_b                   8.493(3)
_cell_length_c                   8.347(3)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.12
_cell_measurement_theta_min      2.80
_cell_volume                     1033.1(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6916
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.339
_diffrn_reflns_theta_min         2.776
_exptl_absorpt_coefficient_mu    44.109
_exptl_absorpt_correction_T_max  0.0359
_exptl_absorpt_correction_T_min  0.0064
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.759
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1260
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         3.199
_refine_diff_density_min         -2.956
_refine_diff_density_rms         0.590
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0885
_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^)+(0.1297P)^2^+173.1274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2395
_refine_ls_wR_factor_ref         0.2628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1468
_reflns_number_total             1869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00329k2.cif
_cod_data_source_block           171010aa_a
_cod_original_cell_volume        1033.0(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237722
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.085
_shelx_estimated_absorpt_t_max   0.351
_shelx_res_checksum              33080