#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202400.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_2202400
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1075
_journal_page_last  m1077
_publ_section_title
;
[Cu(2-Me-imidH)~4~Cl]Cl: a clash between high symmetry versus packing
efficiency
;
loop_
_publ_author_name
  "Ana Mar\'ia Atria" .
  "Piedad Cort\'es" .
  "Mar\'ia Teresa Garland" .
  "Ricardo Baggio" .
_chemical_formula_moiety  'C16 H24 Cl Cu N8 1+, Cl 1-'
_chemical_formula_sum  'C16 H24 Cl2 Cu N8'
_chemical_formula_iupac  '[Cu Cl (C4 H6 N2)4] Cl'
_chemical_formula_weight  462.87
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 4 n c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  '-y, x, z'
  'y, -x, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x+1/2, y+1/2, z+1/2'
  '-y+1/2, -x+1/2, z+1/2'
  'y+1/2, x+1/2, z+1/2'
_cell_length_a  9.8106(12)
_cell_length_b  9.8106(12)
_cell_length_c  10.8547(19)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1044.7(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.471
_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
  Cu -0.5000 0.5000 1.09269(8) 0.0315(3) Uani d S 1 . . Cu
  Cl1 -0.5000 0.5000 0.8507(2) 0.0489(7) Uani d S 1 . . Cl
  Cl2 -0.5000 0.5000 1.4710(3) 0.0442(5) Uani d S 1 . . Cl
  N1 -0.3846(3) 0.3318(3) 1.1221(4) 0.0322(10) Uani d . 1 . . N
  C1 -0.4137(6) 0.2365(5) 1.2110(6) 0.0484(16) Uani d . 1 . . C
  H1A -0.4877 0.2407 1.2645 0.058 Uiso calc R 1 . . H
  C2 -0.3208(6) 0.1369(6) 1.2097(7) 0.0585(19) Uani d . 1 . . C
  H2A -0.3170 0.0608 1.2607 0.070 Uiso calc R 1 . . H
  N2 -0.2334(4) 0.1708(4) 1.1185(6) 0.0558(14) Uani d . 1 . . N
  H2B -0.1637 0.1235 1.0963 0.067 Uiso calc R 1 . . H
  C3 -0.2717(5) 0.2890(4) 1.0680(4) 0.0376(13) Uani d . 1 . . C
  C4 -0.1958(5) 0.3576(5) 0.9678(7) 0.0611(17) Uani d . 1 . . C
  H4A -0.2406 0.4413 0.9467 0.092 Uiso calc R 1 . . H
  H4B -0.1928 0.2992 0.8969 0.092 Uiso calc R 1 . . H
  H4C -0.1046 0.3767 0.9948 0.092 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
  Cu 0.0258(4) 0.0258(4) 0.0431(7) 0.000 0.000 0.000
  Cl1 0.0521(10) 0.0521(10) 0.0425(17) 0.000 0.000 0.000
  Cl2 0.0382(7) 0.0382(7) 0.0562(15) 0.000 0.000 0.000
  N1 0.0302(19) 0.0268(18) 0.040(3) -0.0019(17) 0.0052(19) 0.0055(19)
  C1 0.039(3) 0.044(3) 0.062(4) 0.007(3) 0.003(3) 0.014(3)
  C2 0.056(4) 0.049(4) 0.071(5) 0.007(3) -0.004(4) 0.027(4)
  N2 0.039(2) 0.038(2) 0.089(5) 0.017(2) 0.002(3) 0.004(3)
  C3 0.037(3) 0.033(3) 0.043(4) -0.002(2) 0.000(2) -0.003(2)
  C4 0.052(3) 0.064(4) 0.068(5) 0.012(3) 0.020(5) 0.005(5)
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
  Cu N1 4_455 2.027(3) ?
  Cu N1 3_565 2.027(3) ?
  Cu N1 . 2.027(3) y
  Cu N1 2_465 2.027(3) ?
  Cu Cl1 . 2.627(3) y
  N1 C3 . 1.322(5) y
  N1 C1 . 1.374(6) y
  C1 C2 . 1.337(7) y
  C1 H1A . 0.9300 ?
  C2 N2 . 1.351(7) y
  C2 H2A . 0.9300 ?
  N2 C3 . 1.337(6) y
  N2 H2B . 0.8600 ?
  C3 C4 . 1.480(7) y
  C4 H4A . 0.9600 ?
  C4 H4B . 0.9600 ?
  C4 H4C . 0.9600 ?
_cod_database_code 2202400