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_7237727
_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_absolute_configuration rmad
_chemical_formula_moiety         '3(C6 H16 N2 O2), Pb2 Br9, Br, H2 O'
_chemical_formula_sum            'C18 H50 Br10 N6 O7 Pb2'
_chemical_formula_weight         1676.12
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-11T10:37:08-00:00
_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                 101.621(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3316(4)
_cell_length_b                   8.0863(2)
_cell_length_c                   23.0098(7)
_cell_measurement_reflns_used    5422
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      72.144
_cell_measurement_theta_min      3.614
_cell_volume                     2247.44(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (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      150.0(1)
_diffrn_detector_area_resol_mean 5.199
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.972
_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  0.0483
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9202
_diffrn_reflns_point_group_measured_fraction_full 0.665
_diffrn_reflns_point_group_measured_fraction_max 0.648
_diffrn_reflns_theta_full        70
_diffrn_reflns_theta_max         72.403
_diffrn_reflns_theta_min         3.788
_exptl_absorpt_coefficient_mu    25.132
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.58612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.477
_exptl_crystal_description       plate
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.243
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.042
_refine_diff_density_max         3.787
_refine_diff_density_min         -3.426
_refine_diff_density_rms         0.348
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.027(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0599
_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^)+(0.1311P)^2^+8.7806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1649
_refine_ls_wR_factor_ref         0.1686
_reflns_Friedel_coverage         0.239
_reflns_Friedel_fraction_full    0.283
_reflns_Friedel_fraction_max     0.271
_reflns_number_gt                5471
_reflns_number_total             5750
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00340a2.cif
_cod_data_source_block           l-lysine-fi
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7237727
_shelx_res_checksum              37880