Using Imidazolium in the Construction of Hybrid 2D and 3D Lead Bromide Pseudoperovskites
García-Espejo, Gonzalo; Konidaris, Konstantis F.; Guagliardi, Antonietta; Masciocchi, Norberto; Chemistry 5 (2023) 1329–1343; doi:10.3390/chemistry5020090

data_1569278
_publ_section_title
;
 Using Imidazolium in the Construction of Hybrid 2D and 3D Lead Bromide
 Pseudoperovskites
;
_journal_issue                   2
_journal_name_full               Chemistry
_journal_page_first              1329
_journal_page_last               1343
_journal_paper_doi               10.3390/chemistry5020090
_journal_volume                  5
_journal_year                    2023
_chemical_formula_moiety         'C4 H11 Br6 N3 Pb2'
_chemical_formula_structural     'C4 H11 Br6 N3 Pb2'
_chemical_formula_sum            'C4 H11 Br6 N3 Pb2'
_chemical_formula_weight         994.87
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_audit_creation_method           TOPAS-R
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.0885(1)
_cell_length_b                   9.0885(1)
_cell_length_c                   13.8787(1)
_cell_measurement_temperature    293
_cell_volume                     992.805(17)
_computing_cell_refinement       'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_molecular_graphics    'MERCURY, CCDC, 2022, Cambridge, UK'
_computing_publication_material  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_refinement  'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_computing_structure_solution    'TOPAS, Bruker AXS 2005, Karlsruhe, Germany'
_diffrn_ambient_temperature      293
_diffrn_detector_type            'Lynxeye linear PSD'
_diffrn_measurement_device_type  goniometer
_diffrn_radiation_monochromator  'Ni filter'
_diffrn_radiation_wavelength     1.5418
_diffrn_source_target            Cu
_diffrn_source_type              'X-ray tube'
_exptl_absorpt_coefficient_mu    46.6
_exptl_crystal_density_diffrn    3.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_pd_char_colour                  orange
_pd_char_particle_morphology     irregular
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        105
_pd_meas_2theta_range_min        5
_pd_meas_number_of_points        5001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        105
_pd_proc_2theta_range_min        10
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.066
_pd_proc_ls_prof_wR_expected     0.007
_pd_proc_ls_prof_wR_factor       0.092
_pd_spec_mounting
;
packed powder flat plate
;
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_axial              10
_pd_spec_size_equat              20
_pd_spec_size_thick              0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   12.7
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     38
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.089
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            (IMI)(MA)Pb2Br6_for_CSD.cif
_cod_data_source_block           (IMI)(MA)Pb2Br6
_cod_original_cell_volume        992.80(2)
_cod_original_sg_symbol_H-M      P63/mmc
_cod_database_code               1569278