#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006255.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_2006255
_journal_name_full 'Acta Crystallographica'
_journal_year 1997
_journal_volume C53
_journal_page_first 818
_journal_page_last 820
_publ_section_title
;
N-Methylmorpholinium Chloride
;
loop_
_publ_author_name
 'Turnbull, Mark M.'
_chemical_formula_sum 'C5 H12 Cl N O'
_chemical_formula_iupac 'C5 H12 N O + , Cl -'
_chemical_formula_weight 137.61
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'P 21/m'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 '-x, -y, -z'
 'x, -y-1/2, z'
_cell_length_a 7.313(3)
_cell_length_b 7.122(2)
_cell_length_c 7.0719(15)
_cell_angle_alpha 90.00
_cell_angle_beta 94.00(3)
_cell_angle_gamma 90.00
_cell_volume 367.4(2)
_cell_formula_units_Z 2
_cell_measurement_temperature 158(2)
_exptl_crystal_density_diffrn 1.244
_diffrn_ambient_temperature 158(2)
_refine_ls_R_factor_obs  .0293
_refine_ls_wR_factor_obs  .0812
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Cl  .15531(5)  .2500  .81180(5)  .02243(13) Uani d S 1 . Cl
 N1  .1382(2)  .2500 1.2405(2)  .0171(2) Uani d S 1 . N
 H1  .141(3) .2500 1.114(3) .020 Uiso d S 1 . H
 C2  .23655(14)  .0783(2) 1.31399(15)  .0226(2) Uani d . 1 . C
 H2A  .17733(14)  -.0350(2) 1.25645(15)  .027 Uiso calc R 1 . H
 H2B  .23036(14)  .0704(2) 1.45316(15)  .027 Uiso calc R 1 . H
 C3  .4357(2)  .0870(2) 1.2653(2)  .0320(3) Uani d . 1 . C
 H3A  .5009(2)  -.0265(2) 1.3147(2)  .038 Uiso calc R 1 . H
 H3B  .4411(2)  .0887(2) 1.1258(2)  .038 Uiso calc R 1 . H
 O4  .5244(2)  .2500 1.3444(2)  .0331(3) Uani d S 1 . O
 C7  -.0579(2)  .2500 1.2870(2)  .0233(3) Uani d S 1 . C
 H7A  -.114(12) .130(18)   1.25(4)  .035 Uiso calc PR  .50 . H
 H7B  -.123(11) .35(3) 1.22(4)  .035 Uiso calc PR  .50 . H
 H7C  -.0647(19)  .27(5) 1.424(7) .035 Uiso calc PR  .50 . 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
 Cl  .0307(2)  .0220(2)  .0145(2)  .000  .00107(12)  .000
 N1  .0178(5)  .0198(5)  .0137(5)  .000  .0013(4)  .000
 C2  .0247(5)  .0218(4)  .0212(4)  .0047(4)  -.0002(4)  -.0002(4)
 C3  .0248(5)  .0455(7)  .0256(5)  .0122(5)  .0013(4)  -.0062(5)
 O4  .0187(5)  .0529(8)  .0274(6)  .000  -.0011(4)  .000
 C7  .0171(6)  .0247(7)  .0285(7)  .000  .0043(5)  .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
 N1 C2 4_565 1.4931(13) n
 N1 C2 . 1.4931(13) y
 N1 C7 . 1.493(2) y
 C2 C3 . 1.521(2) y
 C3 O4 . 1.425(2) y
 O4 C3 4_565 1.425(2) n