Broadband white-light emission from supramolecular piperazinium-based lead halide perovskites linked by hydrogen bonds.
Jung, Mi-Hee; Ko, Kyoung Chul; Lee, Woo Ram; Dalton transactions (Cambridge, England : 2003) 48 (2019) 15074–15090; doi:10.1039/c9dt03469b

data_7701150
_publ_section_title
;
 Broadband white-light emission from supramolecular piperazinium-based
 lead halide perovskites linked by hydrogen bonds.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15074
_journal_page_last               15090
_journal_paper_doi               10.1039/c9dt03469b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C8 H22 Br3 N2 O Pb S'
_chemical_formula_weight         641.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-08-15 deposited with the CCDC.    2019-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_formula_units_Z            8
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_cell_measurement_theta_max      73.7790
_cell_measurement_theta_min      4.6390
_cell_volume                     3273.21(12)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0785
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
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_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.999
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_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.405
_diffrn_reflns_theta_min         4.451
_exptl_absorpt_coefficient_mu    29.709
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.603
_exptl_crystal_description       needle
_exptl_crystal_F_000             2360
_refine_diff_density_max         5.369
_refine_diff_density_min         -3.801
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0610
_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^)+(0.1319P)^2^+36.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3007
_reflns_number_total             3247
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03469b2.cif
_cod_data_source_block           TDPbBr2_2_a
_cod_depositor_comments
'Adding full bibliography for 7701147--7701151.cif.'
_cod_database_code               7701150
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              4780