Dual phosphorescence from the organic and inorganic moieties of 1D hybrid perovskites of the Pbn′Br4n′+2 series (n′ = 2, 3, 4, 5)
Ben Haj Salah, Maroua; Mercier, Nicolas; Allain, Magali; Zouari, Nabil; Botta, Chiara; Journal of Materials Chemistry C 7 (2019) 4424–; doi:10.1039/C9TC00340A

data_7237726
_publ_section_title
;
 Dual phosphorescence from the organic and inorganic moieties of 1D hybrid
 perovskites of the Pbn&#x2032;Br4n&#x2032;+2 series (n&#x2032; = 2, 3, 4,
 5)
;
_journal_issue                   15
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4424
_journal_paper_doi               10.1039/C9TC00340A
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         '6 (C6 H16 N2 O2), Pb5 Br22, 4 H2 O'
_chemical_formula_sum            'C36 H104 Br22 N12 O16 Pb5'
_chemical_formula_weight         3755.28
_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_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_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_date             2018-08-29T11:56:36-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2018-12-20 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.775(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_c                   22.9805(11)
_cell_measurement_reflns_used    4295
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.411
_cell_measurement_theta_min      3.541
_cell_volume                     4640.3(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'DIAMOND 3.2k (Crystal Impact GbR, 2014)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0937
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.97
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18103
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.97
_diffrn_reflns_theta_full        71.5
_diffrn_reflns_theta_max         72.669
_diffrn_reflns_theta_min         3.578
_exptl_absorpt_coefficient_mu    28.828
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.58122
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_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.688
_exptl_crystal_description       needle
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.062
_refine_diff_density_max         2.326
_refine_diff_density_min         -2.762
_refine_diff_density_rms         0.294
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         8948
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_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.11
_refine_ls_wR_factor_ref         0.1248
_reflns_Friedel_coverage         0
_reflns_number_gt                6517
_reflns_number_total             8948
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00340a2.cif
_cod_data_source_block           f
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7237726
_shelx_res_checksum              52706