#------------------------------------------------------------------------------
#$Date: 2009-11-18 15:56:34 +0100 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011455.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_2011455
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e437
_journal_page_last  e437
_publ_section_title
;
Bis(2,6-diamino-3,5-dibromopyridinium) tetrabromocuprate(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Willett, Roger D.'
  'Haddad, Salim F.'
  'Twamley, Brendan'
_chemical_formula_sum            'C10 H12 Br8 Cu N6'
_[local]_cod_chemical_formula_sum_orig 'C10 H12 Br8 Cu  N6'
_chemical_formula_iupac  '(C5 H6 N3 Br2)2 [Cu Br4]'
_chemical_formula_weight  919.08
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  20.612(10)
_cell_length_b  10.053(5)
_cell_length_c  13.507(7)
_cell_angle_alpha  90.00
_cell_angle_beta  127.264(7)
_cell_angle_gamma  90.00
_cell_volume  2227.3(19)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.741
_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  .5000  -.32918(15)  .2500  .0435(4) Uani d S 1 . . Cu
  Br1  .39440(7)  -.43115(10)  .24630(10)  .0546(3) Uani d . 1 . . Br
  Br2  .57585(7)  -.23991(9)  .45615(9)  .0523(3) Uani d . 1 . . Br
  N1  .1810(5)  .0220(8)  .0548(7)  .0433(19) Uani d D 1 . . N
  H1  .141(4)  -.038(7)  .021(8)  .04(3) Uiso d D 1 . . H
  C2  .2598(6)  -.0111(9)  .1253(8)  .040(2) Uani d . 1 . . C
  N2  .2777(6)  -.1393(8)  .1300(9)  .054(2) Uani d D 1 . . N
  H2A  .329(3)  -.161(8)  .165(7)  .02(2) Uiso d D 1 . . H
  H2B  .232(6)  -.191(13)  .101(13)  .13(6) Uiso d D 1 . . H
  C3  .3147(6)  .0932(9)  .1849(8)  .041(2) Uani d . 1 . . C
  Br3  .42727(7)  .05131(11)  .28619(10)  .0610(4) Uani d . 1 . . Br
  C4  .2868(7)  .2212(9)  .1690(10)  .047(3) Uani d D 1 . . C
  H4  .318(6)  .299(8)  .209(9)  .09(4) Uiso d D 1 . . H
  C5  .2059(7)  .2499(8)  .0931(8)  .040(2) Uani d . 1 . . C
  Br5  .16690(8)  .42578(9)  .06204(10)  .0579(4) Uani d . 1 . . Br
  C6  .1478(7)  .1468(9)  .0331(9)  .044(2) Uani d . 1 . . C
  N6  .0681(6)  .1620(9)  -.0454(9)  .061(3) Uani d D 1 . . N
  H6A  .044(7)  .234(8)  -.031(11)  .08(4) Uiso d D 1 . . H
  H6B  .031(7)  .089(9)  -.079(11)  .10(5) Uiso d D 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  .0432(11)  .0436(9)  .0421(9)  .000  .0250(9)  .000
  Br1  .0594(8)  .0534(6)  .0599(7)  -.0096(5)  .0407(6)  -.0035(5)
  Br2  .0581(7)  .0395(5)  .0477(6)  .0029(5)  .0259(6)  -.0071(4)
  N1  .045(6)  .036(4)  .043(5)  .000(4)  .024(5)  -.003(4)
  C2  .052(7)  .036(5)  .033(5)  .004(5)  .028(5)  -.001(4)
  N2  .047(7)  .045(5)  .068(6)  .005(5)  .034(6)  -.005(4)
  C3  .035(6)  .053(6)  .033(5)  .004(4)  .019(5)  -.001(4)
  Br3  .0457(7)  .0738(8)  .0606(7)  .0017(5)  .0307(6)  -.0097(5)
  C4  .070(8)  .036(5)  .048(6)  -.006(5)  .043(6)  -.007(4)
  C5  .062(7)  .029(5)  .038(5)  .006(4)  .034(5)  .002(4)
  Br5  .0830(9)  .0376(5)  .0605(7)  .0093(5)  .0473(7)  .0014(4)
  C6  .055(7)  .043(5)  .035(5)  .008(5)  .027(5)  .007(4)
  N6  .064(8)  .045(5)  .061(6)  .011(5)  .031(6)  .001(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 Br1 . 2.3790(16) ?
  Cu Br1 2_655 2.3790(16) ?
  Cu Br2 . 2.3939(15) ?
  Cu Br2 2_655 2.3939(15) ?
  N1 C2 . 1.335(12) ?
  N1 C6 . 1.374(12) ?
  N1 H1 .  .90(5) ?
  C2 N2 . 1.331(12) ?
  C2 C3 . 1.388(13) ?
  N2 H2A .  .88(4) ?
  N2 H2B .  .93(5) ?
  C3 C4 . 1.373(13) ?
  C3 Br3 . 1.894(9) ?
  C4 C5 . 1.358(15) ?
  C4 H4 .  .95(5) ?
  C5 C6 . 1.410(14) ?
  C5 Br5 . 1.881(9) ?
  C6 N6 . 1.317(13) ?
  N6 H6A .  .96(5) ?
  N6 H6B .  .95(5) ?