#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010607.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_2010607
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  146
_journal_page_last  148
_publ_section_title
;
A three-dimensional network of cadmium
;
loop_
_publ_author_name
  'Mostafa, Golam'
  'Mondal, Arunendu'
  'Laskar, Inamur R.'
  'Welch, A. J.'
  'Chaudhuri, N. Ray'
_chemical_formula_moiety  'C16 H32 Cd3 N12 O S6'
_chemical_formula_sum  'C16 H32 Cd3 N12 O S6'
_chemical_formula_iupac  '[Cd3 (N1 C1 S1)6 (C5 H15 N3)2], H2 O1'
_chemical_formula_weight  938.10
_symmetry_cell_setting  'Cubic'
_symmetry_space_group_name_H-M  'P a -3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  'z, x, y'
  'z+1/2, -x+1/2, -y'
  '-z+1/2, -x, y+1/2'
  '-z, x+1/2, -y+1/2'
  'y, z, x'
  '-y, z+1/2, -x+1/2'
  'y+1/2, -z+1/2, -x'
  '-y+1/2, -z, x+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
  '-z, -x, -y'
  '-z-1/2, x-1/2, y'
  'z-1/2, x, -y-1/2'
  'z, -x-1/2, y-1/2'
  '-y, -z, -x'
  'y, -z-1/2, x-1/2'
  '-y-1/2, z-1/2, x'
  'y-1/2, z, -x-1/2'
_cell_length_a  15.0766(9)
_cell_length_b  15.0766(9)
_cell_length_c  15.0766(9)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  3427.0(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.818
_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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Cd1  .5  .5  .5  .0426(3) Uani d S 1 . Cd
  S1  .4740(2)  .5231(2)  .67669(13)  .0625(6) Uani d . 1 . S
  C1  .5476(6)  .4550(6)  .7179(5)  .053(2) Uani d . 1 . C
  N1  .6010(7)  .4097(7)  .7476(5)  .085(3) Uani d . 1 . N
  Cd2  .69516(4)  .30484(4)  .80484(4)  .0719(4) Uani d S 1 . Cd
  N2  .7884(8)  .1908(9)  .8798(8)  .066(3) Uani d PD  .6667 . N
  H1N  .8307  .2149  .9144  .080 Uiso calc PR  .6667 . H
  H2N  .7560  .1519  .9114  .080 Uiso calc PR  .6667 . H
  N3  .7286(14)  .2102(12)  .6986(11)  .063(6) Uani d PD  .3333 . N
  C2  .824(2)  .1529(19)  .8012(12)  .165(9) Uani d PDU  .6667 . C
  H2A  .8582  .1016  .8185  .197 Uiso calc PR  .6667 . H
  H2B  .8644  .1956  .7759  .197 Uiso calc PR  .6667 . H
  C3  .7593(18)  .1229(12)  .7255(18)  .165(9) Uani d PDU  .6667 . C
  H3A  .7903  .0924  .6781  .197 Uiso calc PR  .6667 . H
  H3B  .7114  .0860  .7475  .197 Uiso calc PR  .6667 . H
  C4  .6535(18)  .174(3)  .651(3)  .086(10) Uani d PDU  .3333 . C
  H4A  .5995  .1971  .6752  .103 Uiso calc PR  .3333 . H
  H4B  .6536  .1105  .6557  .103 Uiso calc PR  .3333 . H
  H4C  .6576  .1904  .5893  .103 Uiso calc PR  .3333 . H
  O  -.014(6)  .038(4)  -.039(5)  .092(14) Uiso d P  .1667 . O
  H1W  .0100  .0515  .0026  .110 Uiso d P  .1667 . H
  H2W  -.0026  -.0100  -.0515  .110 Uiso d P  .1667 . 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  .0426(3)  .0426(3)  .0426(3)  .0007(3)  .0007(3)  .0007(3)
  S1  .0707(15)  .0698(14)  .0470(10)  .0075(10)  .0039(12)  -.0050(12)
  C1  .060(5)  .062(5)  .039(4)  -.010(4)  -.009(4)  .009(4)
  N1  .098(7)  .096(7)  .060(5)  -.012(6)  -.012(5)  .013(5)
  Cd2  .0719(4)  .0719(4)  .0719(4)  .0154(3)  .0154(3)  -.0154(3)
  N2  .070(8)  .067(7)  .063(7)  -.006(7)  -.010(6)  .013(7)
  N3  .091(15)  .065(14)  .031(9)  -.006(12)  -.005(11)  -.022(9)
  C2  .192(17)  .140(13)  .162(16)  .087(13)  -.026(14)  -.033(13)
  C3  .192(17)  .140(13)  .162(16)  .087(13)  -.026(14)  -.033(13)
  C4  .050(14)  .12(2)  .091(19)  .008(16)  -.046(14)  -.054(18)
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 S1 17_666 2.715(2) no
  Cd1 S1 9 2.715(2) no
  Cd1 S1 21_666 2.715(2) no
  Cd1 S1 . 2.715(2) yes
  Cd1 S1 13_666 2.715(2) no
  Cd1 S1 5 2.715(2) no
  S1 C1 . 1.634(9) yes
  C1 N1 . 1.148(12) yes
  N1 Cd2 . 2.293(10) yes
  Cd2 N3 . 2.203(17) yes
  Cd2 N3 10_646 2.20(2) no
  Cd2 N3 7_665 2.20(2) no
  Cd2 N1 7_665 2.293(10) no
  Cd2 N1 10_646 2.293(10) no
  Cd2 N2 7_665 2.492(12) no
  Cd2 N2 . 2.492(12) yes
  Cd2 N2 10_646 2.492(12) no
  N2 C2 . 1.42(2) no
  N3 C3 7_665 1.41(2) no
  N3 C4 . 1.45(2) no
  N3 C3 . 1.45(2) no
  C2 C3 . 1.56(2) no