Highly efficient white-light emission in a polar two-dimensional hybrid perovskite.
Wang, Sasa; Yao, Yunpeng; Kong, Jintao; Zhao, Sangen; Sun, Zhihua; Wu, Zhenyue; Li, Lina; Luo, Junhua; Chemical communications (Cambridge, England) 54 (2018) 4053–4056; doi:10.1039/c8cc01663a

data_7121436
_publ_section_title
;
 Highly efficient white-light emission in a polar two-dimensional hybrid
 perovskite.
;
_journal_issue                   32
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4053
_journal_page_last               4056
_journal_paper_doi               10.1039/c8cc01663a
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C6 H18 Br4 N2 Pb'
_chemical_formula_weight         645.05
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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
;
2018-01-17 deposited with the CCDC.
2018-03-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.000(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3476(13)
_cell_length_b                   7.8717(5)
_cell_length_c                   8.1932(5)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8090
_cell_measurement_theta_min      4.1470
_cell_volume                     1550.95(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4814
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    21.153
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slice
_exptl_crystal_F_000             1160
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.226
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     116
_refine_ls_number_reflns         2676
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                2431
_reflns_number_total             2676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc01663a2.cif
_cod_data_source_block           c:\users\dell\desktop\tmp\yyp-2
_cod_depositor_comments          'Adding full bibliography for 7121436.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7121436