#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202561.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_2202561
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m792
_journal_page_last  m793
_publ_section_title
;
Dichloro[trans-(1R,2R)-N,N,N',N'-tetramethylcyclohexane-1,2-diamine]copper(II)
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_[local]_cod_cif_authors_sg_H-M  'C 2'
loop_
_publ_author_name
  'Svitlana V. Pavlova'
  'Wen, Yuh-Sheng'
  'Sunney I. Chan'
_chemical_formula_moiety  'C10 H22 Cl2 Cu1 N2'
_chemical_formula_sum  'C10 H22 Cl2 Cu N2'
_chemical_formula_iupac  '[Cu Cl2 (C10 H22 N2)]'
_chemical_formula_weight  304.74
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z'
_cell_length_a  8.8574(8)
_cell_length_b  10.5950(10)
_cell_length_c  8.0634(5)
_cell_angle_alpha  90.00
_cell_angle_beta  118.939(6)
_cell_angle_gamma  90.00
_cell_volume  662.20(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  300(2)
_exptl_crystal_density_diffrn  1.528
_diffrn_ambient_temperature  300(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 1.0000 0.78932(10) 1.0000 0.0326(4) Uani d S 1 . . Cu
  Cl 0.9030(6) 0.64034(19) 0.7735(4) 0.0741(12) Uani d . 1 . . Cl
  N 0.8845(11) 0.9334(6) 0.8097(10) 0.0304(15) Uani d . 1 . . N
  C1 0.9094(8) 1.0539(6) 0.9134(9) 0.0305(14) Uani d . 1 . . C
  H1 0.8263 1.0551 0.9609 0.037 Uiso calc R 1 . . H
  C2 0.8805(11) 1.1746(8) 0.7960(12) 0.050(2) Uani d . 1 . . C
  H2A 0.9591 1.1755 0.7442 0.060 Uiso calc R 1 . . H
  H2B 0.7636 1.1752 0.6910 0.060 Uiso calc R 1 . . H
  C3 0.9097(9) 1.2909(12) 0.9165(11) 0.0548(18) Uani d . 1 . . C
  H3A 0.8930 1.3659 0.8405 0.082 Uiso calc R 1 . . H
  H3B 0.8264 1.2929 0.9619 0.082 Uiso calc R 1 . . H
  C4 0.6974(9) 0.9123(8) 0.6817(10) 0.0441(18) Uani d . 1 . . C
  H4A 0.6505 0.9820 0.5955 0.066 Uiso calc R 1 . . H
  H4B 0.6393 0.9055 0.7556 0.066 Uiso calc R 1 . . H
  H4C 0.6814 0.8357 0.6114 0.066 Uiso calc R 1 . . H
  C5 0.9686(11) 0.9368(9) 0.6849(12) 0.0486(19) Uani d . 1 . . C
  H5A 0.9181 1.0032 0.5932 0.073 Uiso calc R 1 . . H
  H5B 0.9508 0.8574 0.6206 0.073 Uiso calc R 1 . . H
  H5C 1.0900 0.9519 0.7616 0.073 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 0.0299(5) 0.0320(6) 0.0300(6) 0.000 0.0099(4) 0.000
  Cl 0.104(3) 0.0439(15) 0.0505(16) -0.0036(15) 0.0186(16) -0.0174(11)
  N 0.033(3) 0.035(3) 0.017(3) 0.001(3) 0.007(3) 0.000(2)
  C1 0.024(3) 0.035(4) 0.028(3) 0.003(2) 0.009(3) 0.004(3)
  C2 0.042(4) 0.045(5) 0.050(5) 0.008(3) 0.012(4) 0.019(4)
  C3 0.053(4) 0.038(3) 0.078(5) 0.003(7) 0.035(4) 0.011(7)
  C4 0.027(4) 0.063(5) 0.028(4) -0.003(3) 0.002(3) 0.005(3)
  C5 0.044(4) 0.063(5) 0.041(4) 0.007(4) 0.022(4) 0.000(4)
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 N 2_757 2.052(7) ?
  Cu N . 2.052(7) ?
  Cu Cl . 2.247(2) ?
  Cu Cl 2_757 2.247(2) ?
  N C1 . 1.483(9) ?
  N C4 . 1.486(10) ?
  N C5 . 1.515(10) ?
  C1 C2 . 1.537(9) ?
  C1 C1 2_757 1.535(12) ?
  C2 C3 . 1.513(15) ?
  C3 C3 2_757 1.512(15) ?
  C1 H1 . 1.00 ?
  C2 H2A . 1.00 ?
  C2 H2B . 1.00 ?
  C3 H3A . 1.00 ?
  C3 H3B . 1.00 ?
  C4 H4A . 1.00 ?
  C4 H4B . 1.00 ?
  C4 H4C . 1.00 ?
  C5 H5A . 1.00 ?
  C5 H5B . 1.00 ?
  C5 H5C . 1.00 ?
_cod_database_code 2202561