#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011336.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_2011336
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1085
_journal_page_last  1087
_publ_section_title
;
 Bis-Triiodide von 1,2-Ethandiaminkomplexen am Beispiel des Metalls Kupfer
;
loop_
_publ_author_name
  'Wieczorrek, Carsten'
_chemical_name_common
;
 [Bis-Ethylendiamin-kupfer]bis-triiodid
;
_chemical_formula_moiety  'C4 H16 Cu I6 N4'
_chemical_formula_sum  'C4 H16 Cu I6 N4'
_chemical_formula_iupac  '[Cu(I3 )2 (C2 H8 N2 )2 ]'
_chemical_formula_weight  945.15
_chemical_melting_point  505
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'I b a m'
_symmetry_space_group_name_Hall  '-I 2 2c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x, -y, -z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z+1/2'
  '-x+1/2, -y+1/2, z+1/2'
  'x+1/2, -y+1/2, -z+1'
  '-x+1/2, y+1/2, -z+1'
  '-x, -y, -z'
  'x, y, -z'
  '-x, y, z-1/2'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z+1/2'
  'x+1/2, y+1/2, -z+1/2'
  '-x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z'
_cell_length_a  7.490(2)
_cell_length_b  13.400(3)
_cell_length_c  18.639(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1870.7(9)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.356
_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
  I1  .35115(11)  .15604(5)  .5000  .0639(3) Uani d S 1 . . I
  I2  .45688(6)  .16005(3)  .32327(4)  .0683(3) Uani d . 1 . . I
  Cu  .0000  .0000  .5000  .0461(5) Uani d S 1 . . Cu
  N1  -.1268(8)  .0721(4)  .4206(3)  .0515(14) Uani d . 1 . . N
  H1NA  -.240(9)  .0524(15)  .4188(3)  .09(2) Uiso calc R 1 . . H
  H1NB  -.1252(8)  .137(5)  .4290(7)  .09(2) Uiso calc R 1 . . H
  C1  -.0392(10)  .0511(5)  .3516(4)  .0544(18) Uani d . 1 . . C
  H1A  .061(7)  .103(3)  .3426(7)  .09(2) Uiso calc R 1 . . H
  H1B  -.132(6)  .0570(7)  .310(3)  .09(2) 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
  I1  .0793(5)  .0522(4)  .0603(5)  -.0183(3)  .000  .000
  I2  .0445(4)  .0440(3)  .1164(6)  .0000(2)  -.0046(3)  -.0006(2)
  Cu  .0554(10)  .0407(8)  .0423(9)  .0174(7)  .000  .000
  N1  .053(3)  .047(3)  .054(4)  .017(3)  -.001(3)  .002(2)
  C1  .061(4)  .062(4)  .040(4)  .009(3)  .004(3)  .008(3)
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
  I1 Cu . 3.3600(10) yes
  I1 I2 . 3.3883(13) yes
  I1 I2 10_556 3.3883(13) no
  I2 I2 4_655 2.8068(16) yes
  Cu N1 2 2.007(6) no
  Cu N1 . 2.007(6) yes
  Cu N1 9_556 2.007(6) no
  Cu N1 10_556 2.007(6) no
  Cu I1 9_556 3.3600(10) no
  N1 C1 . 1.471(9) no
  C1 C1 2 1.489(14) no
_cod_database_code 2011336