#------------------------------------------------------------------------------
#$Date: 2023-06-05 14:35:20 +0300 (Mon, 05 Jun 2023) $
#$Revision: 284350 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/92/1569277.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_1569277
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 H10 Br4 N4 Pb'
_chemical_formula_structural     'C4 H10 Br4 N4 Pb'
_chemical_formula_sum            'C4 H10 Br4 N4 Pb'
_chemical_formula_weight         640.96
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           TOPAS-R
_cell_angle_alpha                92.931(3)
_cell_angle_beta                 92.212(5)
_cell_angle_gamma                91.885(6)
_cell_formula_units_Z            2
_cell_length_a                   6.0996(4)
_cell_length_b                   9.0669(8)
_cell_length_c                   13.1358(7)
_cell_measurement_temperature    293
_cell_volume                     724.53(9)
_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    34.69
_exptl_crystal_density_diffrn    2.938
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             564
_pd_char_colour                  colorless
_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        6
_pd_proc_ls_background_function  'Chebychev polynomial'
_pd_proc_ls_profile_function     'fundamental parameters approach'
_pd_proc_ls_prof_R_factor        0.050
_pd_proc_ls_prof_wR_expected     0.008
_pd_proc_ls_prof_wR_factor       0.067
_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   8.2
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            0.040
_refine_ls_shift/su_max          .01
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            (IMI)(FA)PbBr4_for_CSD.cif
_cod_data_source_block           (IMI)(FA)PbBr4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1569277
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-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
Pb1 Pb 2 0.0014(10) -0.2392(8) 0.1704(3) 1 4.90(11)
Br1 Br 2 0.0279(19) 0.0002(14) 0.3239(6) 1 4.90(11)
Br2 Br 1 0.00000 -0.50000 0.00000 1 4.90(11)
Br3 Br 2 0.508(3) -0.2358(17) 0.1483(8) 1 4.90(11)
Br4 Br 2 0.0154(18) -0.4629(12) 0.3271(6) 1 4.90(11)
Br5 Br 1 0.00000 0.00000 0.00000 1 4.90(11)
N1 N 2 0.386(7) -0.235(7) 0.549(3) 1 4.90(11)
N2 N 2 0.384(8) -0.142(5) 0.473(5) 1 4.90(11)
C1 C 2 0.559(9) -0.168(6) 0.416(3) 1 4.90(11)
C2 C 2 0.669(7) -0.277(6) 0.457(4) 1 4.90(11)
C3 C 2 0.562(9) -0.319(4) 0.539(4) 1 4.90(11)
H1 H 2 0.285(11) -0.241(11) 0.598(4) 1 4.90(11)
H2 H 2 0.282(12) -0.072(8) 0.461(8) 1 4.90(11)
H3 H 2 0.597(13) -0.119(10) 0.359(4) 1 4.90(11)
H4 H 2 0.795(10) -0.317(10) 0.434(7) 1 4.90(11)
H5 H 2 0.602(14) -0.392(7) 0.581(6) 1 4.90(11)
C4 C 2 0.473(8) 0.263(5) 0.149(4) 1 4.90(11)
N3 N 2 0.587(14) 0.377(9) 0.187(7) 1 4.90(11)
N4 N 2 0.271(10) 0.229(9) 0.168(10) 1 4.90(11)
H6 H 2 0.542(13) 0.199(6) 0.104(7) 1 4.90(11)
H7 H 2 0.53(2) 0.443(11) 0.232(9) 1 4.90(11)
H8 H 2 0.730(14) 0.393(12) 0.169(12) 1 4.90(11)
H9 H 2 0.196(16) 0.288(12) 0.213(15) 1 4.90(11)
H10 H 2 0.203(13) 0.145(13) 0.138(12) 1 4.90(11)
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
