#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202608.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_2202608
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m574
_journal_page_last  m575
_publ_section_title
;
catena-Poly[dibromozinc(II)]-\m-(R,R)-1,2-diacetamidocyclohexane]
;
loop_
_publ_author_name
  'Bekaert, Alain'
  'Lemoine, Pascale'
  'Brion, Jean Daniel'
  'Viossat, Bernard'
_chemical_formula_moiety  'C10 H18 Br2 N2 O2 Zn'
_chemical_formula_sum  'C10 H18 Br2 N2 O2 Zn'
_chemical_formula_iupac  '[Zn Br2 (C10 H18 N2 O2)]'
_chemical_formula_weight  423.45
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P 43'
_symmetry_space_group_name_Hall  'P 4cw'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  '-y, x, z+3/4'
  'y, -x, z+1/4'
_cell_length_a  7.496(2)
_cell_length_b  7.496(2)
_cell_length_c  27.941(5)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1570.0(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.791
_exptl_crystal_density_meas  1.78(2)
_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
  Zn 0.46447(8) 0.59027(7) 0.10001(2) 0.04035(15) Uani d . 1 . . Zn
  Br1 0.76449(8) 0.67589(10) 0.10419(3) 0.0628(2) Uani d . 1 . . Br
  Br2 0.28072(10) 0.64166(12) 0.16672(3) 0.0732(2) Uani d . 1 . . Br
  O2 0.4092(6) 1.3516(5) 0.07407(16) 0.0531(11) Uani d . 1 . . O
  C2 0.3939(8) 1.2039(7) 0.09339(19) 0.0415(14) Uani d . 1 . . C
  N3 0.2741(7) 1.0892(6) 0.07562(17) 0.0430(11) Uani d . 1 . . N
  H3 0.2697 0.9837 0.0876 0.087(6) Uiso calc R 1 . . H
  C1 0.5041(11) 1.1457(9) 0.1345(3) 0.0646(19) Uani d . 1 . . C
  H11 0.5029 1.0179 0.1365 0.087(6) Uiso calc R 1 . . H
  H12 0.4563 1.1951 0.1635 0.087(6) Uiso calc R 1 . . H
  H13 0.6244 1.1865 0.1302 0.087(6) Uiso calc R 1 . . H
  C4 0.1507(7) 1.1333(7) 0.0370(2) 0.0429(12) Uani d . 1 . . C
  H4 0.2092 1.2174 0.0152 0.087(6) Uiso calc R 1 . . H
  C5 -0.0163(10) 1.2213(10) 0.0575(3) 0.0691(19) Uani d . 1 . . C
  H51 -0.0715 1.1421 0.0806 0.087(6) Uiso calc R 1 . . H
  H52 0.0162 1.3307 0.0738 0.087(6) Uiso calc R 1 . . H
  C6 -0.1470(11) 1.2622(12) 0.0179(3) 0.084(3) Uani d . 1 . . C
  H61 -0.2531 1.3164 0.0314 0.087(6) Uiso calc R 1 . . H
  H62 -0.0938 1.3470 -0.0041 0.087(6) Uiso calc R 1 . . H
  C7 -0.1980(11) 1.0963(12) -0.0088(3) 0.081(2) Uani d . 1 . . C
  H71 -0.2791 1.1270 -0.0346 0.087(6) Uiso calc R 1 . . H
  H72 -0.2595 1.0153 0.0127 0.087(6) Uiso calc R 1 . . H
  C8 -0.0331(9) 1.0034(11) -0.0295(3) 0.0604(18) Uani d . 1 . . C
  H81 -0.0687 0.8925 -0.0447 0.087(6) Uiso calc R 1 . . H
  H82 0.0203 1.0790 -0.0538 0.087(6) Uiso calc R 1 . . H
  C9 0.1040(8) 0.9645(7) 0.0093(2) 0.0416(13) Uani d . 1 . . C
  H9 0.0533 0.8773 0.0316 0.087(6) Uiso calc R 1 . . H
  N10 0.2617(6) 0.8851(6) -0.01365(18) 0.0449(11) Uani d . 1 . . N
  H10 0.2864 0.9164 -0.0425 0.087(6) Uiso calc R 1 . . H
  C12 0.5190(9) 0.6932(10) -0.0194(3) 0.0638(18) Uani d . 1 . . C
  H121 0.5204 0.7424 -0.0511 0.087(6) Uiso calc R 1 . . H
  H122 0.5066 0.5659 -0.0212 0.087(6) Uiso calc R 1 . . H
  H123 0.6286 0.7222 -0.0034 0.087(6) Uiso calc R 1 . . H
  C11 0.3679(7) 0.7683(7) 0.0076(2) 0.0402(13) Uani d . 1 . . C
  O11 0.3348(6) 0.7240(5) 0.05029(16) 0.0509(10) Uani d . 1 . . O
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
  Zn 0.0461(3) 0.0310(3) 0.0440(3) 0.0021(3) -0.0011(3) 0.0009(3)
  Br1 0.0494(3) 0.0751(4) 0.0640(4) -0.0129(3) -0.0024(3) -0.0017(4)
  Br2 0.0617(4) 0.1008(6) 0.0572(4) 0.0182(4) 0.0131(4) -0.0070(4)
  O2 0.072(3) 0.034(2) 0.054(3) -0.0114(19) 0.001(2) -0.0018(18)
  C2 0.053(3) 0.028(2) 0.043(4) 0.001(2) 0.006(3) -0.008(2)
  N3 0.061(3) 0.024(2) 0.044(3) 0.001(2) -0.001(2) -0.0004(19)
  C1 0.089(5) 0.048(4) 0.056(4) 0.004(4) -0.020(4) -0.008(3)
  C4 0.047(3) 0.034(3) 0.048(3) 0.004(2) 0.000(3) 0.001(2)
  C5 0.064(4) 0.071(5) 0.073(5) 0.026(4) 0.010(4) 0.000(4)
  C6 0.062(4) 0.080(6) 0.109(7) 0.024(4) -0.003(5) 0.009(5)
  C7 0.060(5) 0.093(6) 0.090(7) 0.002(4) -0.016(4) 0.014(5)
  C8 0.050(4) 0.063(4) 0.069(5) 0.005(3) -0.018(3) 0.002(3)
  C9 0.046(3) 0.037(3) 0.042(3) -0.002(2) 0.001(2) 0.005(2)
  N10 0.053(3) 0.044(2) 0.038(3) 0.005(2) -0.003(2) 0.004(2)
  C12 0.061(4) 0.068(4) 0.063(4) 0.018(3) -0.010(3) -0.020(4)
  C11 0.042(3) 0.035(3) 0.044(3) 0.002(2) -0.007(2) -0.008(2)
  O11 0.059(3) 0.042(2) 0.051(3) 0.0040(19) -0.007(2) 0.0152(19)
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
  Zn O11 . 1.970(4) yes
  Zn O2 1_545 1.974(4) yes
  Zn Br1 . 2.3416(11) yes
  Zn Br2 . 2.3495(10) yes
  Zn Zn 1_565 7.496(2) yes
  O2 C2 . 1.237(7) yes
  C2 N3 . 1.339(7) ?
  C2 C1 . 1.480(9) ?
  N3 C4 . 1.460(7) ?
  N3 H3 . 0.8600 ?
  C1 H11 . 0.9600 ?
  C1 H12 . 0.9600 ?
  C1 H13 . 0.9600 ?
  C4 C5 . 1.527(8) ?
  C4 C9 . 1.524(8) ?
  C4 H4 . 0.9800 ?
  C5 C6 . 1.509(11) ?
  C5 H51 . 0.9700 ?
  C5 H52 . 0.9700 ?
  C6 C7 . 1.500(12) ?
  C6 H61 . 0.9700 ?
  C6 H62 . 0.9700 ?
  C7 C8 . 1.532(11) ?
  C7 H71 . 0.9700 ?
  C7 H72 . 0.9700 ?
  C8 C9 . 1.522(8) ?
  C8 H81 . 0.9700 ?
  C8 H82 . 0.9700 ?
  C9 N10 . 1.470(8) ?
  C9 H9 . 0.9800 ?
  N10 C11 . 1.324(7) ?
  N10 H10 . 0.8600 ?
  C12 C11 . 1.472(8) ?
  C12 H121 . 0.9600 ?
  C12 H122 . 0.9600 ?
  C12 H123 . 0.9600 ?
  C11 O11 . 1.264(7) yes
_cod_database_code 2202608