#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009108.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_2009108
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  1797
_journal_page_last  1798
_publ_section_title
;
Bis-adduct of trimethylamine with aluminium trichloride
;
loop_
_publ_author_name
  'Gelbrich, Thomas'
  'D\"umichen, Ulf'
  'Sieler, Joachim'
_chemical_formula_sum  'C6 H18 Al Cl3 N2'
_chemical_formula_iupac  '[Al Cl3 (C3 H9 N)2]'
_chemical_formula_weight  251.55
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  9.645(8)
_cell_length_b  9.994(2)
_cell_length_c  12.918(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1245.2(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  203(2)
_exptl_crystal_density_diffrn  1.342
_diffrn_ambient_temperature  203(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
  Al1  .20521(4)  .2500  .02323(3)  .02302(10) Uani d S 1 . . Al
  N1  .03169(11)  .2500  .12869(8)  .0270(2) Uani d S 1 . . N
  N2  .37630(13)  .2500  -.08541(8)  .0332(2) Uani d S 1 . . N
  Cl1  .06061(4)  .2500  -.10522(2)  .03899(10) Uani d S 1 . . Cl
  Cl2  .27989(2)  .43618(2)  .089765(17)  .03131(8) Uani d . 1 . . Cl
  C2  -.05751(11)  .12952(11)  .11420(9)  .0395(2) Uani d . 1 . . C
  C1  .07751(16)  .2500  .23854(10)  .0359(3) Uani d S 1 . . C
  C3  .51353(16)  .2500  -.03267(14)  .0427(3) Uani d S 1 . . C
  C4  .37242(15)  .37039(11)  -.15361(9)  .0452(3) Uani d . 1 . . C
  H1A  .0018(19)  .2500  .2829(15)  .047(5) Uiso d S 1 . . H
  H1B  .1354(12)  .1708(12)  .2510(10)  .043(3) Uiso d . 1 . . H
  H2A  -.0086(14)  .0495(15)  .1242(12)  .052(4) Uiso d . 1 . . H
  H2B  -.0974(14)  .1310(15)  .0480(12)  .054(4) Uiso d . 1 . . H
  H2C  -.1351(13)  .1327(15)  .1621(11)  .050(4) Uiso d . 1 . . H
  H3A  .588(2)  .2500  -.0793(15)  .044(5) Uiso d S 1 . . H
  H3B  .5215(13)  .1713(15)  .0078(10)  .049(4) Uiso d . 1 . . H
  H4A  .3764(13)  .4498(14)  -.1115(10)  .045(4) Uiso d . 1 . . H
  H4B  .4437(14)  .3691(15)  -.1986(11)  .051(4) Uiso d . 1 . . H
  H4C  .2881(12)  .3661(14)  -.1920(10)  .040(3) 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
  Al1  .02999(18)  .01889(16)  .02019(16)  .000  -.00153(12)  .000
  N1  .0277(5)  .0251(5)  .0283(5)  .000  .0009(4)  .000
  N2  .0475(6)  .0241(5)  .0279(5)  .000  .0111(4)  .000
  Cl1  .0512(2)  .03894(18)  .02679(15)  .000  -.01406(13)  .000
  Cl2  .03670(13)  .02444(12)  .03279(12)  -.00575(8)  .00339(8)  -.00659(7)
  C2  .0350(5)  .0355(5)  .0481(6)  -.0101(4)  .0048(4)  -.0018(4)
  C1  .0402(7)  .0431(7)  .0242(6)  .000  .0052(5)  .000
  C3  .0368(7)  .0403(8)  .0510(8)  .000  .0145(7)  .000
  C4  .0685(7)  .0335(5)  .0335(5)  -.0011(5)  .0184(5)  .0076(4)
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
  Al1 N1 . 2.1580(16) Yes
  Al1 N2 . 2.1662(16) Yes
  Al1 Cl1 . 2.1676(10) Yes
  Al1 Cl2 . 2.1725(5) Yes
  Al1 Cl2 7_565 2.1725(5) No
  N1 C1 . 1.4862(18) No
  N1 C2 . 1.4916(13) No
  N1 C2 7_565 1.4916(12) No
  N2 C3 . 1.489(2) No
  N2 C4 7_565 1.4917(12) No
  N2 C4 . 1.4917(12) No
  C2 H2A .  .937(15) No
  C2 H2B .  .938(15) No
  C2 H2C .  .972(13) No
  C1 H1A .  .929(19) No
  C1 H1B .  .982(12) No
  C3 H3A .  .94(2) No
  C3 H3B .  .948(14) No
  C4 H4A .  .963(14) No
  C4 H4B .  .900(14) No
  C4 H4C .  .954(12) No