data_2200238
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m167
_journal_page_last  m168
_publ_section_title
;
(1-Aza-4-aziniobicyclo[2.2.2]octane-N^1^)trichlorozinc(II)
;
loop_
_publ_author_name
  'Wei, Mingyi'
  'Willett, Roger D.'
_chemical_formula_moiety  'C6 H13 Cl3 N2 Zn'
_chemical_formula_sum  'C6 H13 Cl3 N2 Zn'
_chemical_formula_iupac  '[Zn Cl3 (C6 H13 N2)]'
_chemical_formula_weight  284.94
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  6.7475(10)
_cell_length_b  12.5446(16)
_cell_length_c  6.9788(17)
_cell_angle_alpha  90.00
_cell_angle_beta  116.430(14)
_cell_angle_gamma  90.00
_cell_volume  528.98(17)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.789
_diffrn_ambient_temperature  293(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
  Zn  -.43560(8)  -.88492(5)  -.29074(8)  .0255(2) Uani d . 1 . . Zn
  Cl1  -.7743(2)  -.83248(13)  -.5277(2)  .0355(3) Uani d . 1 . . Cl
  Cl2  -.2905(2) -1.01529(12)  -.4079(2)  .0353(3) Uani d . 1 . . Cl
  Cl3  -.4150(3)  -.92037(13)  .0336(2)  .0430(4) Uani d . 1 . . Cl
  C8  -.1499(9)  -.5639(5)  -.1314(10)  .0340(13) Uani d . 1 . . C
  H8A  -.2459  -.5072  -.2178  .041 Uiso calc R 1 . . H
  H8B  -.0740  -.5396  .0156  .041 Uiso calc R 1 . . H
  C7  -.2853(10)  -.6642(5)  -.1460(9)  .0303(12) Uani d . 1 . . C
  H7A  -.2591  -.6855  -.0031  .036 Uiso calc R 1 . . H
  H7B  -.4415  -.6479  -.2264  .036 Uiso calc R 1 . . H
  C2  .0077(8)  -.7823(5)  -.1193(8)  .0309(12) Uani d . 1 . . C
  H2A  .0496  -.8376  -.1914  .037 Uiso calc R 1 . . H
  H2B  .0278  -.8101  .0179  .037 Uiso calc R 1 . . H
  C5  -.2563(9)  -.7170(5)  -.4636(8)  .0295(12) Uani d . 1 . . C
  H5A  -.4088  -.6955  -.5492  .035 Uiso calc R 1 . . H
  H5B  -.2249  -.7756  -.5364  .035 Uiso calc R 1 . . H
  C6  -.1057(10)  -.6247(5)  -.4461(10)  .0382(14) Uani d . 1 . . C
  H6A  -.0007  -.6453  -.4993  .046 Uiso calc R 1 . . H
  H6B  -.1917  -.5649  -.5304  .046 Uiso calc R 1 . . H
  N1  -.2286(7)  -.7538(4)  -.2503(6)  .0227(9) Uani d . 1 . . N
  C3  .1564(10)  -.6847(5)  -.0838(12)  .0458(17) Uani d . 1 . . C
  H3A  .2277  -.6660  .0668  .055 Uiso calc R 1 . . H
  H3B  .2704  -.7004  -.1284  .055 Uiso calc R 1 . . H
  N4  .0151(8)  -.5936(4)  -.2132(9)  .0399(12) Uani d . 1 . . N
  H4A  .1032  -.5365  -.2000  .048 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
  Zn  .0272(3)  .0177(3)  .0334(3)  -.0013(3)  .0152(2)  .0005(3)
  Cl1  .0289(6)  .0310(7)  .0419(6)  .0043(6)  .0115(5)  -.0035(6)
  Cl2  .0381(7)  .0252(7)  .0433(7)  .0040(6)  .0186(6)  -.0059(6)
  Cl3  .0510(8)  .0456(9)  .0426(6)  .0143(7)  .0301(6)  .0166(6)
  C8  .033(3)  .020(3)  .052(3)  .001(2)  .022(2)  -.006(3)
  C7  .037(3)  .023(3)  .040(3)  .000(3)  .026(2)  -.006(2)
  C2  .023(2)  .027(3)  .035(3)  .000(2)  .005(2)  .003(2)
  C5  .033(3)  .031(3)  .024(2)  .000(3)  .012(2)  .004(2)
  C6  .052(4)  .025(3)  .052(3)  -.007(3)  .037(3)  .000(3)
  N1  .024(2)  .018(2)  .028(2)  .0003(19)  .0136(16)  -.0012(18)
  C3  .023(3)  .033(4)  .072(4)  -.003(3)  .013(3)  -.016(3)
  N4  .033(3)  .020(2)  .072(4)  -.008(2)  .027(2)  -.007(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
  Zn N1 . 2.094(4) ?
  Zn Cl2 . 2.2394(15) ?
  Zn Cl1 . 2.2418(14) ?
  Zn Cl3 . 2.2495(15) ?
  C8 N4 . 1.506(7) ?
  C8 C7 . 1.531(8) ?
  C7 N1 . 1.479(7) ?
  C2 N1 . 1.486(6) ?
  C2 C3 . 1.532(9) ?
  C5 N1 . 1.489(6) ?
  C5 C6 . 1.509(8) ?
  C6 N4 . 1.510(8) ?
  C3 N4 . 1.505(9) ?