#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010586.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_2010586
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  17
_journal_page_last  18
_publ_section_title
;
H...Br hydrogen bonding in trans-bis(acetonitrile-N)tetraaquacobalt(II)
dibromide
;
loop_
_publ_author_name
  'Depree, Craig V.'
  'Ainscough, Eric W.'
  'Brodie, Andrew M.'
  'Gainsford, Graeme J.'
  'Lensink, Cornelis'
_chemical_formula_moiety  'C4 H14 Co1 N2 O4 2+, 2Br-'
_chemical_formula_sum  'C4 H14 Br2 Co1 N2 O4'
_chemical_formula_iupac  '[Co (CH3 CN)2 (H2 O)4 ]Br2 '
_chemical_formula_weight  372.92
_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  6.843(4)
_cell_length_b  12.553(7)
_cell_length_c  8.076(5)
_cell_angle_alpha  90.000(8)
_cell_angle_beta  111.370(8)
_cell_angle_gamma  90
_cell_volume  646.0(6)
_cell_formula_units_Z  2
_cell_measurement_temperature  158(2)
_exptl_crystal_density_diffrn  1.917
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
  Br1  .80513(9)  .36647(4)  .09870(7)  .02719(19) Uani d . 1 . . Br
  Co1  .5000  .0000  .0000  .0209(3) Uani d S 1 . . Co
  O1  .6058(9)  .1359(4)  -.0864(7)  .0483(14) Uani d . 1 . . O
  N1  .3483(7)  .0933(3)  .1350(6)  .0271(10) Uani d . 1 . . N
  O2  .7574(7)  .0029(5)  .2329(6)  .0466(13) Uani d . 1 . . O
  C1  .2895(9)  .1283(4)  .2364(7)  .0244(11) Uani d . 1 . . C
  C2  .2160(9)  .1744(5)  .3683(7)  .0313(13) Uani d . 1 . . C
  H2A  .2317  .2520  .3689  .038 Uiso calc R 1 . . H
  H2B  .2989  .1460  .4860  .038 Uiso calc R 1 . . H
  H2C  .0678  .1563  .3388  .038 Uiso calc R 1 . . H
  H11  .684(10)  .193(5)  -.008(9)  .05(2) Uiso d . 1 . . H
  H12  .644(11)  .132(5)  -.148(9)  .04(2) Uiso d . 1 . . H
  H21  .790(11)  .038(5)  .334(9)  .048(19) Uiso d . 1 . . H
  H22  .803(16)  -.052(8)  .260(13)  .11(4) Uiso 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
  Br1  .0284(3)  .0315(3)  .0243(3)  -.0049(3)  .0127(2)  -.0008(2)
  Co1  .0218(6)  .0248(5)  .0189(5)  .0007(4)  .0109(4)  -.0009(4)
  O1  .077(4)  .035(3)  .058(3)  -.017(2)  .056(3)  -.015(2)
  N1  .029(3)  .028(2)  .027(3)  .0044(19)  .014(2)  .0027(19)
  O2  .040(3)  .064(3)  .029(3)  .020(3)  .004(2)  -.016(2)
  C1  .026(3)  .028(3)  .021(3)  .000(2)  .011(2)  .001(2)
  C2  .032(3)  .036(3)  .032(3)  .006(3)  .020(3)  -.003(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
  Co1 O2 3_655 2.056(5) N
  Co1 O2 . 2.056(5) Y
  Co1 O1 . 2.071(5) Y
  Co1 O1 3_655 2.071(5) N
  Co1 N1 3_655 2.112(4) N
  Co1 N1 . 2.112(4) Y
  O1 H11 .  .98(7) N
  O1 H12 .  .64(6) N
  N1 C1 . 1.125(6) Y
  O2 H21 .  .88(7) N
  O2 H22 .  .76(10) N
  C1 C2 . 1.454(7) Y
  C2 H2A .  .9800 N
  C2 H2B .  .9800 N
  C2 H2C .  .9800 N