Broadband emission originating from the stereochemical expression of 6s<sup>2</sup> lone pairs in two-dimensional lead bromide perovskites.
Jiang, Xiaofan; Tao, Yu; Gu, Jiazhen; Jin, Leyang; Li, Chen; Zhang, Wenkai; Fu, Yongping; Dalton transactions (Cambridge, England : 2003)  (2023) –; doi:10.1039/d3dt01627g

data_7713677
_publ_section_title
;
 Broadband emission originating from the stereochemical expression of
 6s<sup>2</sup> lone pairs in two-dimensional lead bromide perovskites.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt01627g
_journal_year                    2023
_chemical_formula_sum            'C36 H42 Br12 Cl6 N6 Pb3'
_chemical_formula_weight         2351.95
_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_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
;
2023-07-10 deposited with the CCDC.	2023-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.410(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.6366(7)
_cell_length_b                   8.0081(4)
_cell_length_c                   23.0142(10)
_cell_measurement_reflns_used    4892
_cell_measurement_temperature    102(2)
_cell_measurement_theta_max      29.4450
_cell_measurement_theta_min      3.4790
_cell_volume                     2955.9(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      102(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14358
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    16.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08097
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2136
_refine_diff_density_max         6.709
_refine_diff_density_min         -4.728
_refine_diff_density_rms         0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         5187
_refine_ls_number_restraints     151
_refine_ls_restrained_S_all      1.566
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0565
_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^)+(0.0725P)^2^+5.4853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1366
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                4042
_reflns_number_total             5187
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d3dt01627g2.cif
_cod_data_source_block           exp_11839
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713677