#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010269.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_2010269
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  2022
_journal_page_last  2025
_publ_section_title
;
T {\bf Two Dimethylmorpholinium Bromides
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Garcia, J.G.'
  'Fronzek, F.R.'
  'Gandour, R.D.'
_chemical_formula_moiety  'C13 H20 N1 O2 1+,Br1 1-,nH2 O1'
_chemical_formula_sum            'C13 H22 Br N O3'
_[local]_cod_chemical_formula_sum_orig 'C13 H22 Br N1 O3'
_chemical_formula_weight  308.2
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2-z'
_cell_length_a  8.451(3)
_cell_length_b  13.535(2)
_cell_length_c  12.915(2)
_cell_angle_alpha  90
_cell_angle_beta  93.38(2)
_cell_angle_gamma  90
_cell_volume  1474.8(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.388
_refine_ls_R_factor_obs  0.044
_refine_ls_wR_factor_obs  0.033
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
  Br .71862(5) .67662(4) .09612(3)
  O1 .7140(3) .7343(2) .5168(2)
  O2 .5427(3) .8658(2) .4807(2)
  N .8453(4) .8648(2) .3673(2)
  C1 .8171(4) .8951(3) .4766(3)
  C2 .6897(4) .8372(3) .5285(3)
  C3 .7317(5) .7021(3) .4127(3)
  C4 .8676(5) .7545(3) .3667(3)
  C5 .9943(5) .9145(4) .3358(3)
  C6 .7126(5) .8957(3) .2918(3)
  C7 .7016(4) .8594(3) .6434(3)
  C8 .6472(5) .9481(3) .6793(3)
  C9 .6632(5) .9714(3) .7836(3)
  C10 .7313(5) .9052(4) .8530(3)
  C11 .7885(5) .8173(3) .8184(3)
  C12 .7741(5) .7946(3) .7142(3)
  C13 .7581(7) .5918(3) .4170(4)
  O1W .9490(10)
  .8705(8) .0874(7)
  H20H .478(3) .853(2) .509(2)
  H1a .789(3) .965(2) .476(2)
  H1b .913(3) .884(2) .519(2)
  H3 .636(3) .718(2) .373(2)
  H4a .963(3) .743(2) .408(2)
  H4b .879(4) .730(3) .296(2)
  H5a 1.078(4) .895(2) .382(2)
  H5b 1.010(4) .894(3) .268(3)
  H5c .971(5) .989(3) .338(3)
  H6a .604(4) .861(3) .305(3)
  H6b .700(3) .965(2) .294(2)
  H6c .729(4) .872(2) .216(2)
  H8 .605(4) .990(2) .632(2)
  H9 .627(4) 1.033(2) .801(3)
  H10 .748(4) .921(3) .923(3)
  H11 .833(4) .772(3) .871(3)
  H12 .815(3) .741(2) .690(2)
  H13a .660(6) .563(4) .453(4)
  H13b .762(4) .576(3) .351(3)
  H13c .839(4) .579(3) .453(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C2 . . 1.417(4) yes
  O1 C3 . . 1.429(5) yes
  O2 C2 . . 1.409(4) yes
  N C1 . . 1.502(5) yes
  N C4 . . 1.504(5) yes
  N C5 . . 1.505(5) yes
  N C6 . . 1.501(5) yes
  C1 C2 . . 1.519(5) yes
  C2 C7 . . 1.511(5) yes
  C3 C4 . . 1.502(6) yes
  C3 C13 . . 1.511(6) yes
  C7 C8 . . 1.376(5) yes
  C7 C12 . . 1.384(5) yes
  C8 C9 . . 1.382(6) yes
  C9 C10 . . 1.369(9) yes
  C10 C11 . . 1.369(7) yes
  C11 C12 . . 1.379(5) yes
_cod_database_code 2010269