#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200834.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_2200834
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m63
_journal_page_last  m64
_publ_section_title
;
Dibromotetrakis(4-methylimidazole)copper(II)
;
loop_
_publ_author_name
  'N\"ather, Christian'
  'Wriedt, Mario'
  'Je\&s, Inke'
_chemical_name_common
;
[Dibromo-tetrakis(4-methylimidazole)copper(II)]
;
_chemical_formula_moiety  'C16 H24 Br2 Cu N8'
_chemical_formula_sum  'C16 H24 Br2 Cu N8'
_chemical_formula_iupac  '[Cu Br2 (C4 H6 N2)4]'
_chemical_formula_weight  551.79
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  8.2657(9)
_cell_length_b  12.0530(10)
_cell_length_c  11.3380(10)
_cell_angle_alpha  90.00
_cell_angle_beta  94.060(10)
_cell_angle_gamma  90.00
_cell_volume  1126.73(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.626
_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
  Cu1  .5000  .5000  .5000  .04036(16) Uani d S 1 . . Cu
  Br1  .33099(4)  .53646(3)  .74605(4)  .05020(13) Uani d . 1 . . Br
  N1  .7068(3)  .4539(2)  .5916(2)  .0372(5) Uani d . 1 . . N
  C1  .8428(4)  .5093(3)  .6033(3)  .0417(7) Uani d . 1 . . C
  H1  .8607  .5764  .5659  .050 Uiso calc R 1 . . H
  N2  .9530(3)  .4576(2)  .6757(3)  .0437(6) Uani d . 1 . . N
  H2 1.0500  .4802  .6948  .052 Uiso calc R 1 . . H
  C2  .8843(4)  .3628(3)  .7139(3)  .0455(8) Uani d . 1 . . C
  C3  .7326(4)  .3607(3)  .6611(3)  .0462(8) Uani d . 1 . . C
  H3  .6569  .3048  .6703  .055 Uiso calc R 1 . . H
  C4  .9701(6)  .2856(4)  .8006(5)  .0749(14) Uani d . 1 . . C
  H4A 1.0730  .3169  .8276  .112 Uiso calc PR  .30(6) . . H
  H4B  .9870  .2156  .7631  .112 Uiso calc PR  .30(6) . . H
  H4C  .9055  .2748  .8668  .112 Uiso calc PR  .30(6) . . H
  H4D  .9040  .2213  .8107  .112 Uiso calc PR  .70(6) . . H
  H4E  .9900  .3226  .8752  .112 Uiso calc PR  .70(6) . . H
  H4F 1.0715  .2634  .7715  .112 Uiso calc PR  .70(6) . . H
  N3  .5728(3)  .6598(2)  .5063(2)  .0370(6) Uani d . 1 . . N
  C11  .5418(4)  .7306(3)  .5884(3)  .0453(8) Uani d . 1 . . C
  H11  .4841  .7140  .6537  .054 Uiso calc R 1 . . H
  N4  .6040(4)  .8307(2)  .5666(3)  .0480(7) Uani d . 1 . . N
  H4  .5966  .8891  .6095  .058 Uiso calc R 1 . . H
  C12  .6810(4)  .8234(3)  .4644(3)  .0439(8) Uani d . 1 . . C
  C13  .6608(4)  .7183(3)  .4280(3)  .0420(7) Uani d . 1 . . C
  H13  .7003  .6890  .3598  .050 Uiso calc R 1 . . H
  C14  .7616(6)  .9219(4)  .4144(4)  .0701(12) Uani d . 1 . . C
  H14A  .8702  .9026  .3973  .105 Uiso calc PR  .57(6) . . H
  H14B  .7648  .9815  .4707  .105 Uiso calc PR  .57(6) . . H
  H14C  .7018  .9449  .3429  .105 Uiso calc PR  .57(6) . . H
  H14D  .6876  .9834  .4099  .105 Uiso calc PR  .43(6) . . H
  H14E  .7931  .9045  .3366  .105 Uiso calc PR  .43(6) . . H
  H14F  .8561  .9411  .4643  .105 Uiso calc PR  .43(6) . . 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
  Cu1  .0383(3)  .0265(3)  .0536(3)  -.0072(2)  -.0157(2)  .0029(2)
  Br1  .04270(19)  .0413(2)  .0652(2)  -.00560(14)  -.00567(15)  .01207(16)
  N1  .0358(12)  .0335(14)  .0412(14)  -.0046(11)  -.0055(10)  .0006(11)
  C1  .0377(16)  .0383(17)  .0487(18)  -.0029(13)  -.0003(13)  .0029(14)
  N2  .0295(12)  .0441(16)  .0563(17)  -.0034(11)  -.0046(11)  -.0008(13)
  C2  .0378(16)  .0401(18)  .057(2)  -.0005(13)  -.0094(14)  .0030(15)
  C3  .0389(17)  .0377(17)  .060(2)  -.0076(13)  -.0094(15)  .0073(15)
  C4  .058(3)  .063(3)  .099(4)  -.005(2)  -.029(2)  .026(2)
  N3  .0367(13)  .0301(13)  .0427(15)  -.0071(10)  -.0072(11)  -.0002(11)
  C11  .051(2)  .0389(18)  .0470(19)  -.0088(15)  .0070(15)  -.0018(14)
  N4  .0564(18)  .0332(15)  .0542(18)  -.0072(13)  .0028(14)  -.0083(13)
  C12  .0436(17)  .0371(17)  .0495(19)  -.0079(14)  -.0074(14)  .0060(14)
  C13  .0491(19)  .0389(18)  .0377(17)  -.0058(14)  .0007(14)  -.0004(13)
  C14  .081(3)  .054(2)  .075(3)  -.026(2)  .003(2)  .018(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
  Cu1 N1 3_666 2.014(3) n
  Cu1 N1 . 2.014(3) y
  Cu1 N3 . 2.017(2) y
  Cu1 N3 3_666 2.017(2) n
  N1 C1 . 1.306(4) n
  N1 C3 . 1.381(4) n
  C1 N2 . 1.337(4) n
  C1 H1 .  .9300 n
  N2 C2 . 1.360(5) n
  N2 H2 .  .8600 n
  C2 C3 . 1.351(4) n
  C2 C4 . 1.495(5) n
  C3 H3 .  .9300 n
  C4 H4A .  .9600 n
  C4 H4B .  .9600 n
  C4 H4C .  .9600 n
  C4 H4D .  .9600 n
  C4 H4E .  .9600 n
  C4 H4F .  .9600 n
  N3 C11 . 1.302(4) n
  N3 C13 . 1.381(4) n
  C11 N4 . 1.341(4) n
  C11 H11 .  .9300 n
  N4 C12 . 1.364(5) n
  N4 H4 .  .8600 n
  C12 C13 . 1.339(5) n
  C12 C14 . 1.493(5) n
  C13 H13 .  .9300 n
  C14 H14A .  .9600 n
  C14 H14B .  .9600 n
  C14 H14C .  .9600 n
  C14 H14D .  .9600 n
  C14 H14E .  .9600 n
  C14 H14F .  .9600 n