#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011760.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_2011760
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  190
_journal_page_last  191
_publ_section_title
;
N,N,N'-Trimethylethylenediammonium dichloride
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Errington, William'
  'Somasunderam, Usha'
  ' Willey, Gerald R.'
_chemical_formula_moiety  'C5 H16 N2 2+ ,  2Cl- '
_chemical_formula_sum  'C10 H32 Cl4 N4'
_chemical_formula_weight  350.20
_symmetry_cell_setting  monoclinic
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'
_cell_length_a  11.1419(12)
_cell_length_b  20.2089(14)
_cell_length_c  8.7321(9)
_cell_angle_alpha  90.00
_cell_angle_beta  110.644(4)
_cell_angle_gamma  90.00
_cell_volume  1839.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.264
_diffrn_ambient_temperature  180(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
  Cl1  .59151(9)  .26261(5)  .67192(11)  .0285(3) Uani d . 1 . . Cl
  Cl2  .92284(9)  .76359(5)  .64369(11)  .0307(3) Uani d . 1 . . Cl
  Cl3  .52652(9)  .46770(5)  .27892(11)  .0294(3) Uani d . 1 . . Cl
  Cl4  .94462(9)  .50099(5)  .23427(12)  .0336(3) Uani d . 1 . . Cl
  N1  .7505(3)  .65531(15)  .6997(4)  .0247(8) Uani d D 1 . . N
  H1'  .814(3)  .6898(15)  .692(4)  .042(12) Uiso d D 1 . . H
  N2  .7341(4)  .57545(18)  .3004(4)  .0343(9) Uani d D 1 . . N
  H2'  .806(3)  .551(2)  .273(5)  .091(18) Uiso d D 1 . . H
  H2"  .665(3)  .5423(18)  .305(5)  .078(16) Uiso d D 1 . . H
  C1  .8150(4)  .60572(17)  .8300(4)  .0296(10) Uani d . 1 . . C
  H1A  .8532  .6284  .9353  .044 Uiso calc R 1 . . H
  H1B  .8824  .5829  .8025  .044 Uiso calc R 1 . . H
  H1C  .7518  .5734  .8375  .044 Uiso calc R 1 . . H
  C2  .6524(4)  .69231(18)  .7451(4)  .0303(10) Uani d . 1 . . C
  H2A  .6938  .7146  .8502  .045 Uiso calc R 1 . . H
  H2B  .5876  .6614  .7544  .045 Uiso calc R 1 . . H
  H2C  .6112  .7253  .6605  .045 Uiso calc R 1 . . H
  C3  .6920(4)  .62505(18)  .5344(4)  .0274(10) Uani d . 1 . . C
  H3A  .6321  .6570  .4600  .033 Uiso calc R 1 . . H
  H3B  .6423  .5854  .5420  .033 Uiso calc R 1 . . H
  C4  .7942(4)  .6055(2)  .4639(5)  .0345(11) Uani d . 1 . . C
  H4A  .8437  .6451  .4555  .041 Uiso calc R 1 . . H
  H4B  .8542  .5734  .5380  .041 Uiso calc R 1 . . H
  C5  .6694(4)  .62208(19)  .1668(4)  .0362(11) Uani d . 1 . . C
  H5A  .6289  .5974  .0649  .054 Uiso calc R 1 . . H
  H5B  .7326  .6530  .1529  .054 Uiso calc R 1 . . H
  H5C  .6038  .6468  .1937  .054 Uiso calc R 1 . . H
  N3  .7629(3)  .35894(16)  .9303(4)  .0257(8) Uani d D 1 . . N
  H3'  .707(3)  .3270(15)  .846(4)  .056(14) Uiso d D 1 . . H
  N4  .7176(3)  .37839(16)  .5438(4)  .0291(9) Uani d D 1 . . N
  H4'  .650(3)  .3995(16)  .443(3)  .045(12) Uiso d D 1 . . H
  H4"  .674(3)  .3391(14)  .576(4)  .058(14) Uiso d D 1 . . H
  C6  .6761(4)  .39872(19)  .9900(5)  .0358(11) Uani d . 1 . . C
  H6A  .7269  .4295 1.0746  .054 Uiso calc R 1 . . H
  H6B  .6278  .3692 1.0360  .054 Uiso calc R 1 . . H
  H6C  .6162  .4237  .8986  .054 Uiso calc R 1 . . H
  C7  .8566(4)  .32263(19) 1.0698(4)  .0330(11) Uani d . 1 . . C
  H7A  .9118  .2952 1.0297  .050 Uiso calc R 1 . . H
  H7B  .8103  .2943 1.1215  .050 Uiso calc R 1 . . H
  H7C  .9093  .3544 1.1502  .050 Uiso calc R 1 . . H
  C8  .8329(4)  .39977(18)  .8457(4)  .0286(10) Uani d . 1 . . C
  H8A  .9012  .3723  .8302  .034 Uiso calc R 1 . . H
  H8B  .8749  .4372  .9179  .034 Uiso calc R 1 . . H
  C9  .7495(4)  .42721(18)  .6810(4)  .0290(10) Uani d . 1 . . C
  H9A  .6686  .4438  .6898  .035 Uiso calc R 1 . . H
  H9B  .7941  .4654  .6540  .035 Uiso calc R 1 . . H
  C10  .8263(4)  .3590(2)  .4933(4)  .0396(12) Uani d . 1 . . C
  H10D  .7962  .3278  .4018  .059 Uiso calc R 1 . . H
  H10E  .8931  .3380  .5856  .059 Uiso calc R 1 . . H
  H10F  .8614  .3984  .4590  .059 Uiso calc R 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
  Cl1  .0278(6)  .0266(6)  .0309(6)  -.0043(5)  .0100(5)  -.0002(5)
  Cl2  .0257(6)  .0295(6)  .0331(6)  -.0032(5)  .0057(5)  .0129(5)
  Cl3  .0263(6)  .0248(6)  .0336(6)  .0001(5)  .0063(5)  .0064(5)
  Cl4  .0267(6)  .0329(6)  .0429(6)  .0019(5)  .0142(5)  -.0090(5)
  N1  .024(2)  .022(2)  .028(2)  -.0019(16)  .0105(16)  -.0033(17)
  N2  .034(2)  .036(2)  .035(2)  .001(2)  .0155(19)  -.0060(19)
  C1  .034(3)  .021(2)  .031(2)  .002(2)  .008(2)  .003(2)
  C2  .032(3)  .027(2)  .034(2)  .005(2)  .015(2)  -.002(2)
  C3  .023(2)  .034(3)  .025(2)  .0011(19)  .008(2)  -.008(2)
  C4  .027(3)  .041(3)  .034(3)  .002(2)  .008(2)  -.009(2)
  C5  .040(3)  .038(3)  .033(3)  -.001(2)  .016(2)  .004(2)
  N3  .029(2)  .026(2)  .0182(19)  .0029(17)  .0033(17)  -.0007(17)
  N4  .031(2)  .028(2)  .027(2)  -.0012(17)  .0083(18)  .0049(18)
  C6  .032(3)  .035(3)  .044(3)  .008(2)  .019(2)  .002(2)
  C7  .034(3)  .034(3)  .027(2)  .006(2)  .006(2)  .011(2)
  C8  .033(3)  .026(3)  .028(2)  -.003(2)  .013(2)  .004(2)
  C9  .034(3)  .019(2)  .031(3)  -.001(2)  .008(2)  .002(2)
  C10  .047(3)  .041(3)  .034(3)  .003(2)  .019(2)  .003(2)
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 . 1.489(5) ?
  N1 C3 . 1.489(4) ?
  N1 C1 . 1.496(4) ?
  N1 H1' . 1.02(2) ?
  N2 C5 . 1.475(5) ?
  N2 C4 . 1.477(5) ?
  N2 H2' . 1.04(2) ?
  N2 H2" . 1.03(2) ?
  C1 H1A .  .9800 ?
  C1 H1B .  .9800 ?
  C1 H1C .  .9800 ?
  C2 H2A .  .9800 ?
  C2 H2B .  .9800 ?
  C2 H2C .  .9800 ?
  C3 C4 . 1.525(5) ?
  C3 H3A .  .9900 ?
  C3 H3B .  .9900 ?
  C4 H4A .  .9900 ?
  C4 H4B .  .9900 ?
  C5 H5A .  .9800 ?
  C5 H5B .  .9800 ?
  C5 H5C .  .9800 ?
  N3 C6 . 1.486(5) ?
  N3 C7 . 1.488(4) ?
  N3 C8 . 1.497(4) ?
  N3 H3' . 1.01(2) ?
  N4 C10 . 1.480(5) ?
  N4 C9 . 1.495(4) ?
  N4 H4' . 1.03(2) ?
  N4 H4" . 1.02(2) ?
  C6 H6A .  .9800 ?
  C6 H6B .  .9800 ?
  C6 H6C .  .9800 ?
  C7 H7A .  .9800 ?
  C7 H7B .  .9800 ?
  C7 H7C .  .9800 ?
  C8 C9 . 1.515(5) ?
  C8 H8A .  .9900 ?
  C8 H8B .  .9900 ?
  C9 H9A .  .9900 ?
  C9 H9B .  .9900 ?
  C10 H10D .  .9800 ?
  C10 H10E .  .9800 ?
  C10 H10F .  .9800 ?