#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011203.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_2011203
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  960
_journal_page_last  962
_publ_section_title
;
Bis(\m~2~-Hexamethylenetetramine)bis(aquadibromocadmium)-
diaqua-dibromocadmium dihydrate
;
loop_
_publ_author_name
  'Tong, Ming-Liang'
  'Zheng, Shao-Liang'
  'Chen, Xiao-Ming'
_chemical_formula_moiety  'C12 H32 Br6 Cd3 N8 O4,2(H2 O)'
_chemical_formula_sum  'C12 H36 Br6 Cd3 N8 O6'
_chemical_formula_structural
;
3Cd, 6Br, 2(C6H12N4), 2(H2O)
;
_chemical_formula_iupac  '[Cd3 Br6 (C6 H12 N4 )2 (H2 O)4 ] , 2H2 O'
_chemical_formula_weight  1205.15
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  7.577(2)
_cell_length_b  8.030(2)
_cell_length_c  13.464(3)
_cell_angle_alpha  76.60(3)
_cell_angle_beta  89.17(3)
_cell_angle_gamma  82.60(3)
_cell_volume  790.2(3)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.533
_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  .0000  .0000  .0000  .02334(18) Uani d S 1 . . Cd
  Cd2  .23094(7)  -.43802(7)  .44138(3)  .02542(15) Uani d . 1 . . Cd
  Br1  -.19458(11)  .29096(11)  .02279(6)  .0431(2) Uani d . 1 . . Br
  Br2  -.10841(10)  -.27189(10)  .44681(6)  .0362(2) Uani d . 1 . . Br
  Br3  .58513(10)  -.64476(10)  .41609(5)  .03300(19) Uani d . 1 . . Br
  N1  .2884(7)  -.1805(7)  .3157(3)  .0187(11) Uani d . 1 . . N
  N2  .1977(7)  -.0043(7)  .1460(3)  .0188(11) Uani d . 1 . . N
  N3  .2941(7)  .1291(7)  .2770(4)  .0248(12) Uani d . 1 . . N
  N4  .5083(7)  -.0491(7)  .2004(4)  .0235(12) Uani d . 1 . . N
  C1  .2605(9)  -.0233(9)  .3558(4)  .0258(14) Uani d . 1 . . C
  H1A  .3392  -.0369  .4132  .080 Uiso d R 1 . . H
  H1B  .1404  -.0070  .3788  .080 Uiso d R 1 . . H
  C2  .4719(8)  -.2008(9)  .2789(5)  .0235(14) Uani d . 1 . . C
  H2A  .4931  -.3021  .2519  .080 Uiso d R 1 . . H
  H2B  .5523  -.2155  .3356  .080 Uiso d R 1 . . H
  C3  .1679(8)  -.1577(8)  .2264(4)  .0197(13) Uani d . 1 . . C
  H3A  .0469  -.1434  .2483  .080 Uiso d R 1 . . H
  H3B  .1852  -.2585  .1988  .080 Uiso d R 1 . . H
  C4  .4778(9)  .1030(9)  .2435(5)  .0287(15) Uani d . 1 . . C
  H4A  .5584  .0900  .2999  .080 Uiso d R 1 . . H
  H4B  .5006  .2027  .1923  .080 Uiso d R 1 . . H
  C5  .3839(8)  -.0262(9)  .1142(4)  .0239(14) Uani d . 1 . . C
  H5A  .4055  .0742  .0632  .080 Uiso d R 1 . . H
  H5B  .4044  -.1242  .0841  .080 Uiso d R 1 . . H
  C6  .1737(9)  .1481(8)  .1898(4)  .0243(14) Uani d . 1 . . C
  H6A  .0530  .1646  .2117  .080 Uiso d R 1 . . H
  H6B  .1937  .2483  .1382  .080 Uiso d R 1 . . H
  O1W  .1851(7)  -.5399(6)  .3011(3)  .0309(11) Uani d . 1 . . O
  H1WA  .2082  -.6661  .2970  .080 Uiso d R 1 . . H
  H1WB  .0601  -.5648  .2914  .080 Uiso d R 1 . . H
  O2W  .1886(6)  .1593(7)  -.1054(3)  .0368(12) Uani d . 1 . . O
  H2WA  .1897  .2597  -.1249  .080 Uiso d R 1 . . H
  H2WB  .1887  .1225  -.1597  .080 Uiso d R 1 . . H
  O3W  -.1538(7)  -.5112(7)  .2116(4)  .0421(13) Uani d . 1 . . O
  H3WA  -.1330  -.4801  .1439  .080 Uiso d R 1 . . H
  H3WB  -.2595  -.5699  .2300  .080 Uiso d R 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
  Cd1  .0218(4)  .0251(4)  .0232(3)  -.0016(3)  -.0004(2)  -.0066(3)
  Cd2  .0284(3)  .0250(3)  .0238(2)  -.0087(2)  -.00364(18)  -.00442(19)
  Br1  .0433(5)  .0393(5)  .0509(5)  .0089(4)  -.0098(3)  -.0258(4)
  Br2  .0270(4)  .0315(4)  .0459(4)  -.0054(3)  .0043(3)  .0002(3)
  Br3  .0347(4)  .0340(4)  .0324(3)  -.0033(3)  -.0088(3)  -.0119(3)
  N1  .020(3)  .018(3)  .019(2)  -.004(2)  -.0049(19)  -.006(2)
  N2  .019(3)  .016(3)  .020(2)  .001(2)  -.0007(19)  -.004(2)
  N3  .031(3)  .021(3)  .026(3)  -.005(3)  -.001(2)  -.010(2)
  N4  .017(3)  .026(3)  .028(3)  -.002(2)  -.002(2)  -.009(2)
  C1  .034(4)  .025(4)  .020(3)  -.005(3)  .000(2)  -.006(3)
  C2  .011(3)  .025(4)  .034(3)  .001(3)  -.005(2)  -.007(3)
  C3  .018(3)  .023(3)  .020(3)  -.006(3)  -.003(2)  -.007(2)
  C4  .028(4)  .031(4)  .032(3)  -.011(3)  -.004(3)  -.012(3)
  C5  .020(3)  .027(4)  .023(3)  -.001(3)  .000(2)  -.004(3)
  C6  .030(4)  .017(3)  .026(3)  .000(3)  -.004(2)  -.005(3)
  O1W  .039(3)  .020(3)  .037(2)  .002(2)  -.012(2)  -.014(2)
  O2W  .035(3)  .029(3)  .041(3)  -.003(2)  .010(2)  .000(2)
  O3W  .042(3)  .045(4)  .041(3)  -.001(3)  -.003(2)  -.016(3)
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 O2W . 2.294(4) yes
  Cd1 O2W 2 2.294(4) ?
  Cd1 N2 . 2.479(5) yes
  Cd1 N2 2 2.479(5) ?
  Cd1 Br1 . 2.6755(12) yes
  Cd1 Br1 2 2.6755(12) ?
  Cd2 O1W . 2.273(4) yes
  Cd2 N1 . 2.433(5) yes
  Cd2 Br3 2_646 2.6409(11) yes
  Cd2 Br2 2_546 2.7287(13) yes
  Cd2 Br2 . 2.7482(13) yes
  Cd2 Br3 . 3.0270(14) yes
  Br2 Cd2 2_546 2.7287(13) ?
  Br3 Cd2 2_646 2.6409(11) ?
  N1 C2 . 1.471(7) ?
  N1 C1 . 1.475(8) ?
  N1 C3 . 1.483(7) ?
  N2 C6 . 1.467(8) ?
  N2 C5 . 1.469(8) ?
  N2 C3 . 1.479(7) ?
  N3 C4 . 1.462(8) ?
  N3 C6 . 1.465(8) ?
  N3 C1 . 1.469(8) ?
  N4 C4 . 1.460(9) ?
  N4 C5 . 1.469(7) ?
  N4 C2 . 1.469(8) ?
  O1W N3 1_545 2.771(7) ?
  O1W O3W . 2.812(7) ?
  O2W O3W 2 2.837(7) ?
  O3W Br1 1_545 3.332(5) ?
  O3W Br3 1_455 3.415(5) ?