#------------------------------------------------------------------------------
#$Date: 2023-06-05 13:36:01 +0200 (Mon 05 de Jun de 2023) $
#$Revision: 284351 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/92/1569278.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1569278
loop_
_publ_author_name
'García-Espejo, Gonzalo'
'Konidaris, Konstantis F.'
'Guagliardi, Antonietta'
'Masciocchi, Norberto'
_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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, -x+y, z+1/2 '
'-x, -y, -z '
'-x, -y, z+1/2 '
'-x+y, -x, -z+1/2 '
'-x+y, -x, z '
'-x+y, y, -z+1/2 '
'-x+y, y, z '
'-y, -x, -z+1/2 '
'-y, -x, z '
'-y, x-y, -z+1/2 '
'-y, x-y, z '
'y, -x+y, -z '
'y, -x+y, z+1/2 '
'y, x, -z '
'y, x, z+1/2 '
'x-y, -y, -z '
'x-y, -y, z+1/2 '
'x-y, x, -z '
'x-y, x, z+1/2 '
'x, y, -z+1/2 '
'-x, -x+y, -z '
'x, x-y, -z+1/2 '
'x, x-y, z '
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Pb Pb 4 0.3333333 -0.3333333 0.10473(16) 1 4.86(6)
Br1 Br 6 0 -0.5 0 1 4.86(6)
Br2 Br 6 0.1888(3) -0.6224(5) 0.25 1 4.86(6)
N1 N 24 0.04(16) 0.13(7) -0.04(6) 0.08333333 4.86(6)
N2 N 24 0.11(8) 0.02(12) -0.05(5) 0.08333333 4.86(6)
C1 C 24 0.02(16) -0.11(11) 0.01(5) 0.08333333 4.86(6)
C2 C 24 -0.09(11) -0.09(8) 0.06(6) 0.08333333 4.86(6)
C3 C 24 -0.08(12) 0.06(13) 0.03(4) 0.08333333 4.86(6)
H1 H 24 0.1(3) 0.23(13) -0.07(11) 0.08333333 4.86(6)
H2 H 24 0.19(14) 0.0(2) -0.09(8) 0.08333333 4.86(6)
H3 H 24 0.0(3) -0.20(19) 0.01(9) 0.08333333 4.86(6)
H4 H 24 -0.2(2) -0.17(15) 0.10(10) 0.08333333 4.86(6)
H5 H 24 -0.1(2) 0.1(2) 0.05(7) 0.08333333 4.86(6)
N3 N 4 -0.6666667 -0.3333333 -0.198122 0.928 4.86(6)
H7 H 12 -0.5560000 -0.2780000 -0.1759944 1 4.86(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
C C 'International Tables for Crystallography (Vol. IV)'
H H 'International Tables for Crystallography (Vol. IV)'
Br Br 'International Tables for Crystallography (Vol. IV)'
N N 'International Tables for Crystallography (Vol. IV)'
Pb Pb 'International Tables for Crystallography (Vol. IV)'
loop_
_diffrn_radiation_type
'Cu K\a'
loop_
_pd_proc_wavelength
1.5418
