#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/06/2200612.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_2200612
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o992
_journal_page_last  o993
_publ_section_title
;
(1R,2R)-1,2-Diammoniocyclohexane dichloride
;
loop_
_publ_author_name
  'Farrugia, Louis J.'
  'Cross, Ronald J.'
  'Barley, Helen R. L.'
_chemical_formula_moiety  'C6 H16 N2 2+, 2 Cl -'
_chemical_formula_sum  'C6 H16 Cl2 N2'
_chemical_formula_iupac  'C6 H16 N2 2+, 2 Cl -'
_chemical_formula_weight  187.11
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
_cell_length_a  8.1138(2)
_cell_length_b  9.5567(2)
_cell_length_c  11.9553(3)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  927.03(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.341
_diffrn_ambient_temperature  150(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  .84126(11)  .68318(9)  .81150(7)  .01344(16) Uani d . 1 . . C
  C2  .77962(10)  .78883(9)  .72548(7)  .01270(15) Uani d . 1 . . C
  C3  .87040(11)  .77177(10)  .61396(8)  .01593(16) Uani d . 1 . . C
  C4 1.05655(13)  .78302(10)  .62952(8)  .01958(17) Uani d . 1 . . C
  C5 1.11555(12)  .67302(11)  .71228(9)  .02073(19) Uani d . 1 . . C
  C6 1.02859(12)  .69127(11)  .82438(8)  .01883(18) Uani d . 1 . . C
  N1  .76452(10)  .70698(9)  .92416(7)  .01709(15) Uani d . 1 . . N
  N2  .59826(10)  .77390(9)  .70477(7)  .01484(15) Uani d . 1 . . N
  H1  .8095(14)  .5891(12)  .7908(10)  .014(3) Uiso d . 1 . . H
  H1A  .7783(18)  .7989(15)  .9464(12)  .025(3) Uiso d . 1 . . H
  H1B  .8164(18)  .6539(16)  .9781(12)  .028(4) Uiso d . 1 . . H
  H1C  .6564(18)  .6844(15)  .9241(12)  .027(3) Uiso d . 1 . . H
  H2  .7922(13)  .8850(11)  .7557(9)  .008(3) Uiso d . 1 . . H
  H2A  .579(2)  .6885(17)  .6809(12)  .032(4) Uiso d . 1 . . H
  H2B  .5729(17)  .8354(15)  .6498(11)  .023(3) Uiso d . 1 . . H
  H2C  .5437(19)  .7963(15)  .7661(13)  .035(4) Uiso d . 1 . . H
  H3A  .8422(16)  .6787(14)  .5828(11)  .020(3) Uiso d . 1 . . H
  H3B  .8294(15)  .8464(14)  .5631(12)  .020(3) Uiso d . 1 . . H
  H4A 1.1092(18)  .7700(15)  .5558(13)  .028(4) Uiso d . 1 . . H
  H4B 1.0852(17)  .8793(15)  .6585(11)  .025(3) Uiso d . 1 . . H
  H5A 1.228(2)  .6814(16)  .7249(13)  .033(4) Uiso d . 1 . . H
  H5B 1.0922(17)  .5796(15)  .6816(11)  .025(3) Uiso d . 1 . . H
  H6A 1.0523(18)  .7840(15)  .8592(11)  .025(3) Uiso d . 1 . . H
  H6B 1.0636(17)  .6201(15)  .8791(11)  .026(3) Uiso d . 1 . . H
  Cl1  .44987(3)  .96509(2)  .890027(18)  .02277(6) Uani d . 1 . . Cl
  Cl2  .43518(3)  .54545(2)  .939872(19)  .02099(6) Uani d . 1 . . Cl
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  .0148(4)  .0138(4)  .0117(4)  .0002(3)  -.0007(3)  .0001(3)
  C2  .0128(4)  .0112(3)  .0141(4)  .0000(3)  -.0008(3)  .0007(3)
  C3  .0170(4)  .0178(4)  .0130(4)  .0026(3)  .0011(3)  .0020(3)
  C4  .0174(4)  .0217(4)  .0196(4)  .0009(4)  .0043(4)  .0029(3)
  C5  .0152(4)  .0264(5)  .0206(4)  .0055(4)  .0014(3)  .0024(4)
  C6  .0151(4)  .0241(5)  .0172(4)  .0015(3)  -.0020(3)  .0022(3)
  N1  .0162(4)  .0214(4)  .0137(3)  -.0026(3)  .0004(3)  .0009(3)
  N2  .0141(3)  .0143(3)  .0162(3)  .0015(3)  -.0012(3)  -.0007(3)
  Cl1  .03460(13)  .01573(9)  .01798(10)  .00634(10)  .00850(9)  .00304(8)
  Cl2  .01902(10)  .01764(10)  .02631(11)  -.00391(9)  .00147(8)  -.00677(8)
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 N1 . 1.5012(12) yes
  C1 C2 . 1.5254(12) yes
  C1 C6 . 1.5296(12) yes
  C1 H1 .  .968(12) ?
  C2 N2 . 1.4990(11) yes
  C2 C3 . 1.5319(13) yes
  C2 H2 .  .993(11) ?
  C3 C4 . 1.5256(14) yes
  C3 H3A .  .991(14) ?
  C3 H3B .  .995(13) ?
  C4 C5 . 1.5209(14) yes
  C4 H4A .  .988(15) ?
  C4 H4B . 1.010(14) ?
  C5 C6 . 1.5246(14) yes
  C5 H5A .  .927(17) ?
  C5 H5B .  .984(14) ?
  C6 H6A .  .998(14) ?
  C6 H6B .  .985(14) ?
  N1 H1A .  .924(15) ?
  N1 H1B .  .922(15) ?
  N1 H1C .  .903(15) ?
  N2 H2A .  .878(16) ?
  N2 H2B .  .905(14) ?
  N2 H2C .  .883(17) ?
_cod_database_code 2200612