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_7701149
_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 H24 Br6 N4 Pb'
_chemical_formula_weight         862.96
_space_group_crystal_system      orthorhombic
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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_angle_gamma                90
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_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
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_diffrn_ambient_temperature      293(2)
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_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.610
_diffrn_reflns_av_R_equivalents  0.1022
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_source                   'PLSII 2D bending magnet'
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_exptl_absorpt_correction_T_min  0.711
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.596
_exptl_crystal_description       needle
_exptl_crystal_F_000             1568
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_refine_ls_extinction_coef       0.0011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.462
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.462
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0730
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3613
_reflns_number_total             6078
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03469b2.cif
_cod_data_source_block           Br_a
_cod_depositor_comments
'Adding full bibliography for 7701147--7701151.cif.'
_cod_database_code               7701149
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              13318