#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202378.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_2202378
loop_
_publ_author_name
'Zhang, Yiqun'
'Khoo, Lian Ee'
'Ng, Seik Weng'
_publ_section_title
;
 2-(2-Pyridylmethyliminomethyl)-4-bromophenol
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1496
_journal_page_last               o1497
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C13 H11 Br N2 O'
_chemical_formula_sum            'C13 H11 Br N2 O'
_chemical_formula_weight         291.15
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.650(10)
_cell_angle_beta                 93.720(10)
_cell_angle_gamma                95.16(2)
_cell_formula_units_Z            2
_cell_length_a                   4.4740(10)
_cell_length_b                   9.529(2)
_cell_length_c                   14.271(2)
_cell_measurement_temperature    298(2)
_cell_volume                     603.8(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.601
_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               2202378
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
Br1 0.30340(10) 0.24335(6) 0.58068(3) 0.0790(3) Uani d . 1 . . Br
O1 0.6041(8) 0.2028(3) 0.1768(2) 0.0710(10) Uani d . 1 . . O
N1 0.9805(8) 0.4255(4) 0.2113(3) 0.0560(10) Uani d . 1 . . N
N2 0.9128(9) 0.7314(4) 0.2056(3) 0.0610(10) Uani d . 1 . . N
C1 0.6918(9) 0.3203(4) 0.3293(3) 0.0480(10) Uani d . 1 . . C
C2 0.5480(10) 0.2130(4) 0.2681(3) 0.0520(10) Uani d . 1 . . C
C3 0.3390(10) 0.1133(5) 0.3018(3) 0.0640(10) Uani d . 1 . . C
C4 0.2700(10) 0.1215(5) 0.3945(4) 0.0650(10) Uani d . 1 . . C
C5 0.4120(10) 0.2293(5) 0.4542(3) 0.0570(10) Uani d . 1 . . C
C6 0.6200(10) 0.3267(4) 0.4223(3) 0.0530(10) Uani d . 1 . . C
C7 0.9191(9) 0.4232(4) 0.2968(3) 0.0520(10) Uani d . 1 . . C
C8 1.2050(10) 0.5345(5) 0.1849(3) 0.0670(10) Uani d . 1 . . C
C9 1.0506(9) 0.6552(4) 0.1442(3) 0.0510(10) Uani d . 1 . . C
C10 1.0500(10) 0.6829(5) 0.0507(3) 0.0660(10) Uani d . 1 . . C
C11 0.9070(10) 0.7953(6) 0.0192(4) 0.080(2) Uani d . 1 . . C
C12 0.7680(10) 0.8748(5) 0.0819(4) 0.077(2) Uani d . 1 . . C
C13 0.7780(10) 0.8385(5) 0.1731(4) 0.0700(10) Uani d . 1 . . C
H1 0.7223 0.2694 0.1649 0.106 Uiso calc R 1 . . H
H3 0.2461 0.0408 0.2613 0.077 Uiso calc R 1 . . H
H4 0.1296 0.0553 0.4167 0.077 Uiso calc R 1 . . H
H6 0.7149 0.3978 0.4636 0.063 Uiso calc R 1 . . H
H7 1.0221 0.4891 0.3401 0.063 Uiso calc R 1 . . H
H8a 1.3285 0.4952 0.1388 0.080 Uiso calc R 1 . . H
H8b 1.3348 0.5689 0.2398 0.080 Uiso calc R 1 . . H
H10 1.1459 0.6266 0.0093 0.079 Uiso calc R 1 . . H
H11 0.9041 0.8166 -0.0438 0.095 Uiso calc R 1 . . H
H12 0.6697 0.9518 0.0630 0.092 Uiso calc R 1 . . H
H13 0.6820 0.8931 0.2155 0.084 Uiso calc R 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
Br1 0.0971(5) 0.0796(4) 0.0632(3) 0.0097(3) 0.0178(3) 0.0149(2)
O1 0.081(3) 0.067(2) 0.063(2) 0.003(2) 0.007(2) -0.010(2)
N1 0.052(2) 0.051(2) 0.065(2) 0.011(2) 0.007(2) 0.011(2)
N2 0.068(3) 0.059(2) 0.059(2) 0.010(2) 0.007(2) 0.006(2)
C1 0.046(3) 0.043(2) 0.057(2) 0.013(2) -0.005(2) 0.003(2)
C2 0.053(3) 0.048(2) 0.057(3) 0.015(2) 0.003(2) 0.001(2)
C3 0.062(3) 0.049(3) 0.079(3) 0.003(2) 0.006(3) -0.010(2)
C4 0.065(3) 0.047(3) 0.083(3) 0.005(2) 0.016(3) 0.009(2)
C5 0.061(3) 0.056(3) 0.057(2) 0.016(2) 0.007(2) 0.011(2)
C6 0.057(3) 0.049(2) 0.053(2) 0.006(2) -0.001(2) 0.001(2)
C7 0.048(3) 0.045(2) 0.063(3) 0.010(2) -0.009(2) 0.004(2)
C8 0.054(3) 0.065(3) 0.083(3) 0.007(2) 0.013(2) 0.015(3)
C9 0.042(2) 0.052(2) 0.059(3) -0.006(2) 0.005(2) 0.009(2)
C10 0.072(3) 0.060(3) 0.065(3) -0.008(3) 0.014(2) 0.002(2)
C11 0.100(4) 0.076(4) 0.061(3) -0.004(3) -0.002(3) 0.019(3)
C12 0.077(4) 0.056(3) 0.098(4) 0.003(3) -0.006(3) 0.025(3)
C13 0.070(3) 0.056(3) 0.084(3) 0.007(3) 0.010(3) 0.002(3)
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
Br1 C5 . 1.901(4) yes
O1 C2 . 1.343(5) yes
N1 C7 . 1.269(5) yes
N1 C8 . 1.458(6) yes
N2 C9 . 1.330(5) yes
N2 C13 . 1.319(6) yes
C1 C2 . 1.396(6) yes
C1 C6 . 1.385(6) yes
C1 C7 . 1.461(6) yes
C2 C3 . 1.395(6) yes
C3 C4 . 1.379(6) yes
C4 C5 . 1.384(6) yes
C5 C6 . 1.370(6) yes
C8 C9 . 1.513(6) yes
C9 C10 . 1.371(6) yes
C10 C11 . 1.377(7) yes
C11 C12 . 1.361(8) yes
C12 C13 . 1.361(7) yes
O1 H1 . 0.82 no
C3 H3 . 0.93 no
C4 H4 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.93 no
C8 H8a . 0.97 no
C8 H8b . 0.97 no
C10 H10 . 0.93 no
C11 H11 . 0.93 no
C12 H12 . 0.93 no
C13 H13 . 0.93 no