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#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100425.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_8100425
loop_
_publ_author_name
'Zhang, Bi-Song'
'Zheng, Yue-Qing'
_publ_section_title
;
Crystal structure of 4,4')-bipyridinum dibromide, (C₁₀H₁₀N₂)Br₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              421
_journal_page_last               422
_journal_volume                  218
_journal_year                    2003
_chemical_formula_structural     'C5 H5 Br N'
_chemical_formula_sum            'C5 H5 Br N'
_chemical_formula_weight         159.01
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.468(9)
_cell_angle_beta                 87.029(9)
_cell_angle_gamma                77.153(11)
_cell_formula_units_Z            2
_cell_length_a                   4.8975(6)
_cell_length_b                   7.6539(11)
_cell_length_c                   7.9711(9)
_cell_measurement_temperature    293(2)
_cell_volume                     274.47(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.924
_cod_original_formula_sum        'C5 H5 Br1 N1'
_cod_database_code               8100425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br 1.61714(7) -0.15985(5) 0.32705(4) 0.0485(2) Uani 1 2 i d . . .
N N 1.0740(7) 0.1806(5) 0.2438(5) 0.0464(8) Uani 1 2 i d . . .
HN H 1.177(9) 0.134(6) 0.279(6) 0.033(12) Uiso 1 2 i d . . .
C1 C 0.8918(8) 0.2774(5) 0.3248(5) 0.0500(8) Uani 1 2 i d . . .
H1 H 0.9185 0.2599 0.4445 0.053(6) Uiso 1 2 i calc R . .
C2 C 0.6609(7) 0.4052(5) 0.2310(4) 0.0431(7) Uani 1 2 i d . . .
H2 H 0.5317 0.4748 0.2873 0.053(6) Uiso 1 2 i calc R . .
C3 C 0.8176(7) 0.3190(5) -0.0240(5) 0.0428(7) Uani 1 2 i d . . .
H3 H 0.7959 0.3288 -0.1422 0.053(6) Uiso 1 2 i calc R . .
C4 C 1.0451(7) 0.1939(5) 0.0777(5) 0.0483(8) Uani 1 2 i d . . .
H4 H 1.1775 0.1194 0.0278 0.053(6) Uiso 1 2 i calc R . .
C5 C 0.6211(6) 0.4301(4) 0.0526(4) 0.0327(6) Uani 1 2 i d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C4 1.306(5) . ?
N C1 1.315(5) . ?
N HN 0.57(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.9300 . ?
C2 C5 1.389(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(5) . ?
C3 C5 1.394(4) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C5 1.481(6) 2_665 ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 15456088
