#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202301.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_2202301
loop_
_publ_author_name
'Haddad, Salim F.'
'Al-Far, Rawhi H.'
_publ_section_title
;
2,6-Diaminopyridinium bromide monohydrate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1444
_journal_page_last               o1446
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C5 H8 N3 1+ , Br 1- , H2 O'
_chemical_formula_sum            'C5 H10 Br N3 O'
_chemical_formula_weight         208.07
_chemical_name_common            '[2,6-DAPyH]Br.H2O'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.557(11)
_cell_angle_beta                 102.518(17)
_cell_angle_gamma                112.627(11)
_cell_formula_units_Z            2
_cell_length_a                   7.1225(12)
_cell_length_b                   7.2333(8)
_cell_length_c                   8.7082(13)
_cell_measurement_temperature    295(2)
_cell_volume                     401.21(10)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.722
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202301
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C5 0.6409(6) 0.7561(6) -0.0186(5) 0.0486(9) Uani d . 1 . . C
H5A 0.7567 0.7581 -0.0526 0.058 Uiso calc R 1 . . H
Br 0.88031(6) 0.66391(6) 0.63033(4) 0.0519(2) Uani d . 1 . . Br
N2 0.1227(4) 0.7448(5) 0.1128(4) 0.0430(7) Uani d . 1 . . N
H2A 0.0117 0.7102 0.0366 0.052 Uiso calc R 1 . . H
H2B 0.1184 0.7742 0.2079 0.052 Uiso calc R 1 . . H
N1 0.2839(5) 0.7032(5) -0.0697(4) 0.0431(7) Uani d . 1 . . N
H1A 0.1642 0.6709 -0.1358 0.052 Uiso calc R 1 . . H
C2 0.2996(6) 0.7528(6) 0.0837(5) 0.0455(9) Uani d . 1 . . C
N6 0.4118(6) 0.6507(6) -0.2809(4) 0.0597(9) Uani d . 1 . . N
H6A 0.2892 0.6204 -0.3423 0.072 Uiso calc R 1 . . H
H6B 0.5123 0.6484 -0.3196 0.072 Uiso calc R 1 . . H
C3 0.4874(6) 0.8053(6) 0.1924(5) 0.0501(9) Uani d . 1 . . C
H3A 0.5009 0.8389 0.2993 0.060 Uiso calc R 1 . . H
C6 0.4459(6) 0.7013(6) -0.1262(5) 0.0443(8) Uani d . 1 . . C
C4 0.6576(6) 0.8066(6) 0.1377(5) 0.0531(10) Uani d . 1 . . C
H4A 0.7868 0.8430 0.2097 0.064 Uiso calc R 1 . . H
O 0.1830(6) 0.9045(6) 0.3976(4) 0.0673(8) Uani d D 1 . . O
H1 0.177(8) 1.024(4) 0.404(6) 0.075(17) Uiso d D 1 . . H
H2 0.130(9) 0.834(7) 0.470(6) 0.088(19) Uiso d D 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C5 0.039(2) 0.049(2) 0.061(3) 0.0188(17) 0.0152(17) 0.0046(18)
Br 0.0481(3) 0.0676(3) 0.0451(3) 0.0279(2) 0.01310(18) 0.00455(18)
N2 0.0290(15) 0.0647(19) 0.0409(17) 0.0226(14) 0.0123(12) 0.0068(14)
N1 0.0327(15) 0.0492(17) 0.0483(18) 0.0184(13) 0.0080(13) 0.0059(14)
C2 0.043(2) 0.0476(19) 0.051(2) 0.0209(17) 0.0173(17) 0.0097(17)
N6 0.055(2) 0.084(3) 0.047(2) 0.036(2) 0.0118(16) 0.0010(18)
C3 0.048(2) 0.058(2) 0.045(2) 0.0234(19) 0.0086(17) 0.0026(17)
C6 0.044(2) 0.0431(18) 0.051(2) 0.0212(16) 0.0156(17) 0.0088(16)
C4 0.039(2) 0.056(2) 0.059(3) 0.0187(18) 0.0032(18) 0.0000(19)
O 0.078(2) 0.077(2) 0.064(2) 0.0399(19) 0.0344(17) 0.0142(17)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C5 C4 . 1.367(6) ?
C5 C6 . 1.399(6) ?
C5 H5A . 0.9300 ?
N2 C2 . 1.319(5) ?
N2 H2A . 0.8600 ?
N2 H2B . 0.8600 ?
N1 C2 . 1.343(5) ?
N1 C6 . 1.353(5) ?
N1 H1A . 0.8600 ?
C2 C3 . 1.368(6) ?
N6 C6 . 1.331(5) ?
N6 H6A . 0.8600 ?
N6 H6B . 0.8600 ?
C3 C4 . 1.392(6) ?
C3 H3A . 0.9300 ?
C4 H4A . 0.9300 ?
O H1 . 0.882(19) ?
O H2 . 0.881(19) ?