#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011475.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_2011475
loop_
_publ_author_name
'Kleinhenz, Sven'
'Tulloch, Arran A. D.'
'Danopoulos, Andreas A.'
_publ_section_title
;
3-tert-Butyl-1-(pyridin-2-ylmethyl)-3H-imidazolium bromide hydrate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e476
_journal_page_last               e476
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C13 H18 N3 1+, Br1 1-, H2 O1'
_chemical_formula_moiety         'C13 H18 N3 1+, Br1 1-, H2 O1'
_chemical_formula_sum            'C13 H20 Br N3 O'
_chemical_formula_weight         314.23
_chemical_melting_point          338
_chemical_name_common
;
[(3-tert-Butyl)-1-(2-picolyl) imidazolium] bromide.H~2~O
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7083(19)
_cell_length_b                   13.214(3)
_cell_length_c                   11.574(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1483.8(5)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.407
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2011475
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 .18513(2) .450742(16) .167066(18) .03382(9) Uani d . 1 . . Br
O1 .1243(2) .60311(16) -.05503(19) .0586(5) Uani d . 1 . . O
H1O .133(4) .554(3) .008(4) .096(13) Uiso d . 1 . . H
H2O .036(4) .586(3) -.093(3) .098(12) Uiso d . 1 . . H
N3 .50407(16) .70403(12) .21611(14) .0257(4) Uani d . 1 . . N
C9 .6239(2) .75062(16) .20567(18) .0295(4) Uani d . 1 . . C
N1 .72228(18) .85982(14) -.00486(16) .0354(4) Uani d . 1 . . N
N2 .70269(17) .69535(13) .13871(14) .0280(4) Uani d . 1 . . N
C8 .5068(2) .61527(16) .15283(17) .0300(5) Uani d . 1 . . C
C7 .6306(2) .61038(16) .10490(18) .0322(5) Uani d . 1 . . C
C5 .8379(2) .80788(15) .01385(17) .0281(4) Uani d . 1 . . C
C6 .8410(2) .72510(19) .1046(2) .0337(5) Uani d . 1 . . C
C2 .8407(3) .96158(17) -.1413(2) .0394(5) Uani d . 1 . . C
C3 .9593(3) .90656(19) -.1212(2) .0428(6) Uani d . 1 . . C
C4 .9586(2) .82838(18) -.0428(2) .0385(5) Uani d . 1 . . C
C1 .7261(3) .93589(18) -.0822(2) .0402(5) Uani d . 1 . . C
C10 .3859(2) .74071(15) .28505(17) .0292(4) Uani d . 1 . . C
C11 .2587(2) .74743(19) .2046(2) .0357(5) Uani d . 1 . . C
C12 .3641(3) .6647(2) .3811(2) .0432(6) Uani d . 1 . . C
C13 .4228(3) .8456(2) .3321(3) .0528(7) Uani d . 1 . . C
H61 .887(3) .6669(19) .073(2) .044(7) Uiso d . 1 . . H
H81 .431(3) .5736(17) .146(2) .034(6) Uiso d . 1 . . H
H62 .889(2) .7519(17) .173(2) .038(6) Uiso d . 1 . . H
H31 1.040(3) .922(2) -.163(3) .059(8) Uiso d . 1 . . H
H71 .668(3) .5585(18) .057(2) .043(7) Uiso d . 1 . . H
H11 .640(3) .9733(18) -.089(2) .042(7) Uiso d . 1 . . H
H9 .652(2) .8064(17) .2420(18) .025(5) Uiso d . 1 . . H
H121 .343(3) .599(2) .354(2) .045(7) Uiso d . 1 . . H
H131 .504(3) .8375(18) .388(2) .045(7) Uiso d . 1 . . H
H122 .444(3) .663(2) .432(2) .058(8) Uiso d . 1 . . H
H111 .227(3) .679(2) .172(2) .040(6) Uiso d . 1 . . H
H112 .187(3) .7733(19) .248(2) .045(7) Uiso d . 1 . . H
H132 .345(3) .866(2) .378(3) .064(8) Uiso d . 1 . . H
H21 .841(3) 1.014(2) -.198(2) .053(7) Uiso d . 1 . . H
H123 .290(3) .684(2) .426(2) .055(8) Uiso d . 1 . . H
H41 1.037(3) .7895(19) -.026(2) .044(7) Uiso d . 1 . . H
H113 .275(3) .793(2) .141(2) .048(7) Uiso d . 1 . . H
H133 .442(4) .897(3) .266(3) .091(12) Uiso 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
Br1 .03197(15) .03281(14) .03663(14) .00503(8) .00065(9) -.00401(8)
O1 .0383(11) .0695(13) .0678(13) -.0124(9) -.0008(9) .0240(11)
N3 .0250(9) .0288(9) .0238(8) -.0019(7) .0071(7) -.0019(7)
C9 .0295(12) .0282(11) .0312(10) -.0027(9) .0070(9) -.0027(9)
N1 .0291(10) .0397(10) .0376(10) .0004(8) .0054(8) .0073(8)
N2 .0268(9) .0314(9) .0263(8) -.0001(7) .0082(7) .0035(7)
C8 .0315(12) .0291(11) .0299(10) -.0047(9) .0059(9) -.0062(8)
C7 .0337(12) .0324(11) .0311(10) .0007(9) .0077(9) -.0038(9)
C5 .0277(11) .0306(10) .0262(10) -.0032(8) .0044(8) -.0020(8)
C6 .0225(11) .0434(13) .0357(12) .0010(9) .0086(9) .0069(10)
C2 .0494(15) .0321(12) .0369(12) -.0082(10) .0067(11) .0050(10)
C3 .0404(14) .0410(13) .0480(14) -.0096(11) .0163(11) .0051(11)
C4 .0288(12) .0419(13) .0456(13) -.0001(10) .0122(10) .0066(10)
C1 .0365(14) .0405(13) .0438(13) .0016(10) .0029(11) .0082(10)
C10 .0236(11) .0360(11) .0285(10) -.0006(8) .0066(8) -.0086(9)
C11 .0326(13) .0392(13) .0353(12) .0052(10) .0028(10) -.0020(10)
C12 .0294(13) .072(2) .0287(11) .0062(12) .0099(11) .0051(12)
C13 .0350(14) .0547(17) .0696(18) -.0056(12) .0145(14) -.0373(15)
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
O1 H1O . .98(4) ?
O1 H2O . .98(4) ?
N3 C9 . 1.326(3) ?
N3 C8 . 1.383(3) ?
N3 C10 . 1.502(2) ?
C9 N2 . 1.327(3) ?
C9 H9 . .89(2) ?
N1 C5 . 1.327(3) ?
N1 C1 . 1.348(3) ?
N2 C7 . 1.373(3) ?
N2 C6 . 1.467(3) ?
C8 C7 . 1.344(3) ?
C8 H81 . .92(2) ?
C7 H71 . .96(3) ?
C5 C4 . 1.390(3) ?
C5 C6 . 1.516(3) ?
C6 H61 . .97(3) ?
C6 H62 . .97(2) ?
C2 C1 . 1.370(4) ?
C2 C3 . 1.374(4) ?
C2 H21 . .96(3) ?
C3 C4 . 1.376(3) ?
C3 H31 . .96(3) ?
C4 H41 . .93(3) ?
C1 H11 . .97(3) ?
C10 C12 . 1.519(3) ?
C10 C11 . 1.521(3) ?
C10 C13 . 1.527(3) ?
C11 H111 . 1.03(3) ?
C11 H112 . .94(3) ?
C11 H113 . .97(3) ?
C12 H121 . .95(3) ?
C12 H122 . .96(3) ?
C12 H123 . .94(3) ?
C13 H131 . 1.00(3) ?
C13 H132 . .97(3) ?
C13 H133 . 1.05(4) ?