#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011201.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_2011201
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  969
_journal_page_last  970
_publ_section_title
;
Di-\m-bromo-bis[bromo(di-2-pyridylmethanediol-N,O,N')cadmium(II)] trihydrate
;
loop_
_publ_author_name
  'Zhu, Huai-Gang'
  'Yang, Guang'
  'Chen, Xiao-Ming'
_chemical_formula_moiety  '[Cd2 (C11 H10 N2 O2)2 Br4] , 3H2 O'
_chemical_formula_sum  'C22 H26 Br4 Cd2 N4 O7'
_chemical_formula_iupac  '[Cd2 (C11 H10 N2 O2)2 Br4] , 3H2 O'
_chemical_formula_weight  1002.91
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
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  8.114(2)
_cell_length_b  22.474(4)
_cell_length_c  16.642(3)
_cell_angle_alpha  90.00
_cell_angle_beta  96.08(2)
_cell_angle_gamma  90.00
_cell_volume  3017.7(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.207
_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
  Cd1  .20017(6)  .335665(19)  .50005(3)  .03658(15) Uani d . 1 . . Cd
  Br1  .06370(9)  .23007(3)  .56177(4)  .04215(19) Uani d . 1 . . Br
  Br2  .32990(11)  .37054(3)  .64101(4)  .0583(2) Uani d . 1 . . Br
  O1  -.0123(5)  .42203(17)  .5036(2)  .0355(10) Uani d . 1 . . O
  H1B  -.1133  .4090  .5247  .080 Uiso d R 1 . . H
  O2  -.1620(5)  .47928(18)  .4036(3)  .0408(11) Uani d . 1 . . O
  H2H  -.1369  .5178  .4283  .080 Uiso d R 1 . . H
  N1  -.0213(6)  .3299(2)  .3967(3)  .0354(12) Uani d . 1 . . N
  N2  .2579(6)  .4226(2)  .4246(3)  .0369(12) Uani d . 1 . . N
  C1  -.0655(9)  .2788(3)  .3574(4)  .0438(17) Uani d . 1 . . C
  H1A  -.0093  .2423  .3752  .080 Uiso d R 1 . . H
  C2  -.1855(9)  .2764(3)  .2936(4)  .0484(18) Uani d . 1 . . C
  H2A  -.2170  .2388  .2679  .080 Uiso d R 1 . . H
  C3  -.2623(9)  .3287(3)  .2671(4)  .0462(17) Uani d . 1 . . C
  H3A  -.3451  .3287  .2205  .080 Uiso d R 1 . . H
  C4  -.2187(8)  .3817(3)  .3077(4)  .0367(15) Uani d . 1 . . C
  H4A  -.2714  .4189  .2902  .080 Uiso d R 1 . . H
  C5  -.0990(8)  .3803(3)  .3725(3)  .0310(14) Uani d . 1 . . C
  C6  -.0398(8)  .4360(3)  .4193(3)  .0313(14) Uani d . 1 . . C
  C7  .1293(8)  .4558(3)  .3954(3)  .0294(14) Uani d . 1 . . C
  C8  .1442(8)  .5042(3)  .3461(4)  .0372(15) Uani d . 1 . . C
  H8A  .0471  .5265  .3244  .080 Uiso d R 1 . . H
  C9  .3008(9)  .5203(3)  .3284(4)  .0471(18) Uani d . 1 . . C
  H9A  .3149  .5544  .2941  .080 Uiso d R 1 . . H
  C10  .4364(9)  .4879(3)  .3595(4)  .0491(18) Uani d . 1 . . C
  H10A  .5476  .4986  .3484  .080 Uiso d R 1 . . H
  C11  .4090(8)  .4394(3)  .4071(4)  .0453(17) Uani d . 1 . . C
  H11A  .5037  .4162  .4293  .080 Uiso d R 1 . . H
  O1W  -.2632(8)  .3605(3)  .5555(4)  .087(2) Uani d . 1 . . O
  H1WA  -.2476  .3592  .6140  .100 Uiso d R 1 . . H
  H1WB  -.2657  .3224  .5294  .100 Uiso d R 1 . . H
  O2W  -.057(2)  .3530(7)  .7154(10)  .147(7) Uani d P  .50 . . O
  H2WA  .0487  .3571  .6959  .150 Uiso d PR  .50 . . H
  H2WB  -.0709  .3843  .7524  .150 Uiso d PR  .50 . . 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
  Cd1  .0427(3)  .0276(2)  .0375(2)  .0013(2)  -.0048(2)  .0022(2)
  Br1  .0468(4)  .0357(4)  .0444(4)  .0026(3)  .0070(3)  .0060(3)
  Br2  .0814(6)  .0411(4)  .0472(4)  -.0026(4)  -.0182(4)  -.0086(3)
  O1  .041(3)  .035(2)  .030(2)  -.004(2)  .002(2)  -.0065(18)
  O2  .039(3)  .028(2)  .053(3)  .007(2)  -.004(2)  -.0046(19)
  N1  .038(3)  .030(3)  .036(3)  -.003(3)  -.001(2)  .002(2)
  N2  .029(3)  .036(3)  .045(3)  -.001(3)  .001(3)  .004(2)
  C1  .055(5)  .030(4)  .046(4)  -.005(3)  .006(4)  -.001(3)
  C2  .058(5)  .036(4)  .050(4)  -.004(4)  .002(4)  -.010(3)
  C3  .044(4)  .052(4)  .042(4)  -.017(4)  .005(3)  -.014(3)
  C4  .033(4)  .036(4)  .039(3)  .003(3)  -.005(3)  .003(3)
  C5  .032(4)  .031(3)  .030(3)  .004(3)  .003(3)  .002(2)
  C6  .034(4)  .026(3)  .033(3)  -.001(3)  -.003(3)  -.003(2)
  C7  .034(4)  .028(3)  .027(3)  .000(3)  .002(3)  -.006(2)
  C8  .040(4)  .032(3)  .040(4)  .003(3)  .003(3)  .002(3)
  C9  .061(5)  .034(4)  .047(4)  -.005(4)  .012(4)  .001(3)
  C10  .042(4)  .038(4)  .069(5)  -.008(4)  .015(4)  .001(4)
  C11  .033(4)  .044(4)  .059(4)  .006(3)  .002(3)  .002(3)
  O1W  .105(5)  .069(4)  .094(4)  -.035(4)  .046(4)  -.017(3)
  O2W  .15(2)  .161(15)  .131(17)  .006(13)  .034(13)  .003(11)
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
  Cd1 N1 . 2.355(5) yes
  Cd1 N2 . 2.396(5) yes
  Cd1 Br2 . 2.5889(10) yes
  Cd1 O1 . 2.601(4) yes
  Cd1 Br1 7_556 2.7072(9) yes
  Cd1 Br1 . 2.8556(9) yes
  Cd1 Cd1 7_556 3.9345(11) ?
  Br1 Cd1 7_556 2.7072(9) ?
  O1 C6 . 1.432(6) ?
  O2 C6 . 1.395(7) ?
  N1 C5 . 1.338(7) ?
  N1 C1 . 1.349(8) ?
  N2 C7 . 1.331(7) ?
  N2 C11 . 1.344(8) ?
  C1 C2 . 1.364(9) ?
  C2 C3 . 1.382(9) ?
  C3 C4 . 1.395(8) ?
  C4 C5 . 1.373(8) ?
  C5 C6 . 1.525(8) ?
  C6 C7 . 1.534(8) ?
  C7 C8 . 1.378(8) ?
  C8 C9 . 1.382(9) ?
  C9 C10 . 1.374(9) ?
  C10 C11 . 1.379(9) ?
  O2W O2W 2_556 1.40(3) ?