Intrinsic white-light emission from layered hybrid perovskites.
Dohner, Emma R.; Jaffe, Adam; Bradshaw, Liam R.; Karunadasa, Hemamala I.; Journal of the American Chemical Society 136 (2014) 13154–13157; doi:10.1021/ja507086b

data_4122619
_publ_section_title
;
 Intrinsic white-light emission from layered hybrid perovskites.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13154
_journal_page_last               13157
_journal_paper_doi               10.1021/ja507086b
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'Cl4 Pb, C6 H18 N2 O2'
_chemical_formula_sum            'C6 H18 Cl4 N2 O2 Pb'
_chemical_formula_weight         499.21
_chemical_name_common            (EDBE)[PbCl4]
_chemical_name_systematic
'2,2'-(ethylenedioxy)bis(ethylammonium) tetrachloroplumbate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 102.481(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7316(10)
_cell_length_b                   7.5418(10)
_cell_length_c                   13.2928(18)
_cell_measurement_temperature    100(2)
_cell_volume                     756.79(17)
_computing_cell_refinement       APEX2
_computing_data_collection       APEX2
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10361
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.338
_diffrn_reflns_theta_min         5.305
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    11.839
_exptl_absorpt_correction_T_max  0.3322
_exptl_absorpt_correction_T_min  0.2041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.191
_exptl_crystal_description       Plate
_exptl_crystal_F_000             468
_exptl_crystal_recrystallization_method
'Ether vapor diffusion into concentrated hydrochloric acid'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.022
_refine_diff_density_min         -1.705
_refine_diff_density_rms         0.231
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.483(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1381
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.142
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0619P)^2^+0.3574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0786
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                1381
_reflns_number_total             1381
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja507086b_si_002.cif
_cod_data_source_block           aj41h
_cod_depositor_comments
'Adding full bibliography for 4122617--4122619.cif.'
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4122619
_shelx_estimated_absorpt_t_min   0.270
_shelx_estimated_absorpt_t_max   0.891
_shelxl_version_number           2013-3
_shelx_res_checksum              28047
_shelx_hkl_checksum              18696