Efficiency-Tunable Single-Component White-Light Emission Realized in Hybrid Halides Through Metal Co-Occupation
Fan, Liubing; Liu, Kunjie; Zeng, Qindan; Li, Mingyang; Cai, Hao; Zhou, Jun; He, Shihui; Zhao, Jing; Liu, Quanlin; ACS Applied Materials & Interfaces 13 (2021) 29835–29842; doi:10.1021/acsami.1c07636

data_4518817
_publ_section_title
;
 Efficiency-Tunable Single-Component White-Light Emission Realized in
 Hybrid Halides Through Metal Co-Occupation
;
_journal_issue                   25
_journal_name_full               'ACS Applied Materials &amp; Interfaces'
_journal_page_first              29835
_journal_page_last               29842
_journal_paper_doi               10.1021/acsami.1c07636
_journal_volume                  13
_journal_year                    2021
_chemical_formula_sum            'C20 H44 Br4 N2 Pb0.87 Sn0.14'
_chemical_formula_weight         827.45
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.18
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.401
_cell_length_b                   8.446
_cell_length_c                   18.581
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      2.40
_cell_volume                     2709.796
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1226
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20666
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    11.420
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1583
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.751
_refine_diff_density_min         -5.464
_refine_diff_density_rms         0.349
_refine_ls_extinction_coef       0.00043(15)
_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   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0522
_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^)+(0.1058P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                2188
_reflns_number_total             2383
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am1c07636_si_002.cif
_cod_data_source_block           mo_1119_3_0m-c
_cod_depositor_comments          'Adding full bibliography for 4518817.cif.'
_cod_original_cell_volume        2709.7
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4518817