#------------------------------------------------------------------------------
#$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202533.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_2202533
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o931
_journal_page_last  o933
_publ_section_title
;
Benzylammonium hydrogen oxalate hemihydrate
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Barnes, John C.  '
_chemical_formula_moiety  'C7 H10 N + , C2 H O4 - , 0.5H2 O'
_chemical_formula_sum            'C9 H12 N O4.5'
_[local]_cod_chemical_formula_sum_orig 'C9 H12 N O4.50'
_chemical_formula_weight  206.20
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  21.7449(7)
_cell_length_b  5.6370(2)
_cell_length_c  16.4499(5)
_cell_angle_alpha  90.00
_cell_angle_beta  96.830(2)
_cell_angle_gamma  90.00
_cell_volume  2002.05(11)
_cell_formula_units_Z  8
_cell_measurement_temperature  120(2)
_exptl_crystal_density_diffrn  1.368
_diffrn_ambient_temperature  120(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
  C1 0.33161(5) 0.3924(2) 0.15648(7) 0.0322(3) Uani d . 1 . . C
  C2 0.32992(6) 0.1873(2) 0.20291(8) 0.0366(3) Uani d . 1 . . C
  H2 0.3642 0.1478 0.2419 0.048 Uiso calc R 1 . . H
  C3 0.27849(6) 0.0396(3) 0.19281(9) 0.0445(3) Uani d . 1 . . C
  H3 0.2779 -0.1015 0.2243 0.058 Uiso calc R 1 . . H
  C4 0.22798(6) 0.0977(3) 0.13699(9) 0.0484(4) Uani d . 1 . . C
  H4 0.1928 -0.0036 0.1301 0.063 Uiso calc R 1 . . H
  C5 0.22881(6) 0.3028(3) 0.09144(9) 0.0492(4) Uani d . 1 . . C
  H5 0.1940 0.3436 0.0536 0.064 Uiso calc R 1 . . H
  C6 0.28047(6) 0.4499(3) 0.10082(8) 0.0404(3) Uani d . 1 . . C
  H6 0.2809 0.5906 0.0691 0.053 Uiso calc R 1 . . H
  C7 0.38771(6) 0.5506(2) 0.16610(7) 0.0344(3) Uani d . 1 . . C
  H7A 0.3787 0.6975 0.1339 0.045 Uiso calc R 1 . . H
  H7B 0.3975 0.5956 0.2244 0.045 Uiso calc R 1 . . H
  N8 0.44239(5) 0.42839(19) 0.13769(6) 0.0312(2) Uani d . 1 . . N
  H81 0.4763(7) 0.530(3) 0.1401(9) 0.044(4) Uiso d . 1 . . H
  H82 0.4534(7) 0.300(3) 0.1719(9) 0.041(4) Uiso d . 1 . . H
  H83 0.4344(7) 0.385(3) 0.0840(10) 0.040(4) Uiso d . 1 . . H
  C9 0.56256(5) 0.77299(19) 0.08150(6) 0.0261(2) Uani d . 1 . . C
  C10 0.56944(5) 1.02345(19) 0.04495(7) 0.0269(2) Uani d . 1 . . C
  O11 0.54592(4) 0.75476(14) 0.15112(4) 0.0311(2) Uani d . 1 . . O
  O12 0.57374(4) 0.60458(14) 0.03539(5) 0.0332(2) Uani d . 1 . . O
  O13 0.57319(4) 1.05086(15) -0.02692(5) 0.0374(2) Uani d . 1 . . O
  O14 0.56921(4) 1.19256(14) 0.09960(5) 0.0339(2) Uani d . 1 . . O
  H14 0.5718(8) 1.343(4) 0.0761(11) 0.066(5) Uiso d . 1 . . H
  O15 0.5000 1.0903(2) 0.2500 0.0336(3) Uani d S 1 . . O
  H15 0.5163(8) 0.994(3) 0.2160(10) 0.058(5) 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
  C1 0.0326(6) 0.0334(6) 0.0315(6) 0.0008(5) 0.0080(5) -0.0044(5)
  C2 0.0335(6) 0.0367(7) 0.0404(6) 0.0019(5) 0.0083(5) 0.0006(5)
  C3 0.0433(7) 0.0378(7) 0.0553(8) -0.0039(6) 0.0182(6) -0.0019(6)
  C4 0.0350(7) 0.0541(9) 0.0578(8) -0.0097(6) 0.0125(6) -0.0139(7)
  C5 0.0338(7) 0.0684(10) 0.0445(7) 0.0010(6) 0.0009(5) -0.0082(7)
  C6 0.0390(7) 0.0460(7) 0.0361(6) 0.0031(5) 0.0043(5) 0.0012(6)
  C7 0.0364(6) 0.0317(6) 0.0359(6) -0.0018(5) 0.0079(5) -0.0032(5)
  N8 0.0316(5) 0.0328(5) 0.0296(5) -0.0039(4) 0.0049(4) 0.0001(4)
  C9 0.0269(5) 0.0231(5) 0.0282(5) -0.0010(4) 0.0021(4) 0.0020(4)
  C10 0.0264(5) 0.0241(5) 0.0300(5) -0.0010(4) 0.0032(4) 0.0003(4)
  O11 0.0390(4) 0.0264(4) 0.0287(4) -0.0010(3) 0.0073(3) 0.0018(3)
  O12 0.0458(5) 0.0228(4) 0.0318(4) -0.0002(3) 0.0078(3) -0.0008(3)
  O13 0.0527(5) 0.0308(4) 0.0299(4) -0.0022(4) 0.0099(4) 0.0027(3)
  O14 0.0489(5) 0.0216(4) 0.0319(4) -0.0018(3) 0.0075(4) 0.0002(3)
  O15 0.0402(7) 0.0301(6) 0.0321(6) 0.000 0.0109(5) 0.000
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
  C1 C2 . 1.3886(17) ?
  C1 C6 . 1.3921(18) ?
  C1 C7 . 1.5040(17) ?
  C2 C3 . 1.3882(19) ?
  C2 H2 . 0.9500 ?
  C3 C4 . 1.384(2) ?
  C3 H3 . 0.9500 ?
  C4 C5 . 1.379(2) ?
  C4 H4 . 0.9500 ?
  C5 C6 . 1.390(2) ?
  C5 H5 . 0.9500 ?
  C6 H6 . 0.9500 ?
  C7 N8 . 1.4961(15) yes
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  N8 H81 . 0.933(17) ?
  N8 H82 . 0.930(16) ?
  N8 H83 . 0.912(15) ?
  C9 O11 . 1.2457(13) yes
  C9 O12 . 1.2567(13) yes
  C9 C10 . 1.5487(15) yes
  C10 O13 . 1.2046(13) yes
  C10 O14 . 1.3109(13) yes
  O14 H14 . 0.94(2) ?
  O15 H15 . 0.882(17) ?