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_7237725
_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         'Br14 Pb3, 4(C5 H15 N2 O2), 2(H2 O)'
_chemical_formula_sum            'C20 H64 Br14 N8 O10 Pb3'
_chemical_formula_weight         2316.99
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2018-12-20 deposited with the CCDC.	2019-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                71.769(5)
_cell_angle_beta                 77.947(5)
_cell_angle_gamma                72.105(5)
_cell_formula_units_Z            1
_cell_length_a                   8.274(5)
_cell_length_b                   11.580(5)
_cell_length_c                   15.717(5)
_cell_measurement_reflns_used    15738
_cell_measurement_temperature    150(10)
_cell_measurement_theta_max      72.3910
_cell_measurement_theta_min      2.9310
_cell_volume                     1350.5(11)
_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, 1999)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector_area_resol_mean 5.1990
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Single source at offset, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source
'SuperNova(Cu) micro-focus sealed X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22457
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.610
_diffrn_reflns_theta_min         2.983
_exptl_absorpt_coefficient_mu    30.423
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.61273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            transparent
_exptl_crystal_density_diffrn    2.849
_exptl_crystal_description       plate
_exptl_crystal_F_000             1056
_refine_diff_density_max         1.310
_refine_diff_density_min         -1.415
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details
;
 Flack x determined using 3890 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(7)
_refine_ls_extinction_coef       0.00015(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/4 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         9754
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0330P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.849
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                9289
_reflns_number_total             9754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc00340a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__computing_data_collection' was replaced with
'_computing_data_collection'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C20 H64 Br14 N8 O10 Pb3 '
_cod_database_code               7237725
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              38352