#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013787.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_2013787
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m79
_journal_page_last  m81
_publ_section_title
;
A novel five-coordinate cadmium phenanthroline thiosulfate
;
loop_
_publ_author_name
  'Harvey, Miguel'
  'Baggio, Sergio'
  'Pardo, Helena'
  'Baggio, Ricardo'
_chemical_formula_moiety  'C12 H8 Cd N2 O3 S2'
_chemical_formula_sum  'C12 H8 Cd N2 O3 S2'
_chemical_formula_iupac  '[Cd (S2 O3) (C12 H8 N2)]'
_chemical_formula_weight  404.72
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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'
_cell_length_a  6.5200(13)
_cell_length_b  10.172(2)
_cell_length_c  18.871(4)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1251.6(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.148
_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
  Cd 0.68554(10) 0.35218(6) 0.44820(3) 0.0310(2) Uani d . 1 . . Cd
  S1 1.0076(3) 0.3703(2) 0.52507(11) 0.0318(4) Uani d . 1 . . S
  S2 1.2289(3) 0.46992(19) 0.46632(10) 0.0289(4) Uani d . 1 . . S
  O1 1.2529(14) 0.4036(7) 0.3985(3) 0.0493(19) Uani d . 1 . . O
  O2 1.1586(12) 0.6055(7) 0.4621(4) 0.0481(17) Uani d . 1 . . O
  O3 1.4146(10) 0.4554(7) 0.5101(3) 0.0385(14) Uani d . 1 . . O
  N1 0.7066(13) 0.5455(7) 0.3847(4) 0.0316(15) Uani d . 1 . . N
  N2 0.7294(12) 0.2975(7) 0.3296(4) 0.0289(14) Uani d . 1 . . N
  C1 0.6982(16) 0.6676(9) 0.4119(5) 0.042(2) Uani d . 1 . . C
  H1A 0.6820 0.6776 0.4606 0.050 Uiso calc R 1 . . H
  C2 0.7129(18) 0.7810(9) 0.3694(6) 0.047(3) Uani d . 1 . . C
  H2A 0.7068 0.8643 0.3897 0.057 Uiso calc R 1 . . H
  C3 0.7361(17) 0.7667(11) 0.2989(6) 0.047(3) Uani d . 1 . . C
  H3A 0.7453 0.8410 0.2703 0.057 Uiso calc R 1 . . H
  C4 0.7464(14) 0.6424(10) 0.2683(5) 0.0362(18) Uani d . 1 . . C
  C5 0.7762(17) 0.6216(12) 0.1938(5) 0.048(3) Uani d . 1 . . C
  H5A 0.7873 0.6934 0.1635 0.057 Uiso calc R 1 . . H
  C6 0.7881(16) 0.4989(11) 0.1675(5) 0.043(2) Uani d . 1 . . C
  H6A 0.8086 0.4878 0.1191 0.052 Uiso calc R 1 . . H
  C7 0.7702(14) 0.3843(10) 0.2118(4) 0.0347(19) Uani d . 1 . . C
  C8 0.7736(17) 0.2551(11) 0.1851(5) 0.045(2) Uani d . 1 . . C
  H8A 0.7885 0.2398 0.1367 0.055 Uiso calc R 1 . . H
  C9 0.7548(15) 0.1534(12) 0.2310(5) 0.044(2) Uani d . 1 . . C
  H9A 0.7561 0.0672 0.2146 0.053 Uiso calc R 1 . . H
  C10 0.7335(15) 0.1794(9) 0.3033(5) 0.038(2) Uani d . 1 . . C
  H10A 0.7218 0.1086 0.3343 0.046 Uiso calc R 1 . . H
  C11 0.7437(13) 0.4027(9) 0.2851(4) 0.0292(17) Uani d . 1 . . C
  C12 0.7343(13) 0.5335(9) 0.3127(5) 0.0303(18) Uani d . 1 . . C
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
  Cd 0.0341(3) 0.0341(3) 0.0247(3) 0.0010(3) 0.0016(2) 0.0042(2)
  S1 0.0296(9) 0.0348(10) 0.0310(9) 0.0003(9) 0.0008(8) 0.0102(8)
  S2 0.0336(10) 0.0273(8) 0.0257(9) -0.0017(8) 0.0018(8) 0.0011(7)
  O1 0.067(5) 0.051(4) 0.030(3) -0.008(4) 0.016(3) -0.013(3)
  O2 0.051(4) 0.035(3) 0.059(4) 0.006(3) 0.003(4) 0.014(3)
  O3 0.032(3) 0.046(3) 0.038(3) 0.005(3) -0.001(3) -0.001(3)
  N1 0.034(4) 0.028(3) 0.033(3) 0.004(3) -0.002(3) 0.001(3)
  N2 0.032(4) 0.027(3) 0.027(3) 0.005(3) 0.003(3) 0.001(3)
  C1 0.042(5) 0.042(5) 0.042(4) -0.003(5) -0.004(4) -0.004(4)
  C2 0.045(6) 0.023(4) 0.075(7) -0.007(4) -0.008(6) 0.005(4)
  C3 0.040(6) 0.043(5) 0.059(6) -0.006(5) -0.009(5) 0.009(5)
  C4 0.032(4) 0.038(4) 0.039(4) 0.001(4) -0.002(4) 0.000(4)
  C5 0.043(5) 0.063(6) 0.037(5) 0.012(5) 0.001(4) 0.028(5)
  C6 0.038(5) 0.060(6) 0.031(4) 0.003(5) -0.006(4) 0.013(4)
  C7 0.027(4) 0.051(5) 0.026(4) 0.000(4) 0.001(3) 0.003(3)
  C8 0.040(6) 0.061(6) 0.035(5) 0.000(5) -0.001(4) -0.011(4)
  C9 0.034(4) 0.054(5) 0.044(5) -0.003(5) 0.001(4) -0.026(5)
  C10 0.035(5) 0.034(4) 0.046(5) 0.002(4) 0.009(4) 0.009(4)
  C11 0.025(4) 0.041(4) 0.022(3) 0.002(3) -0.002(3) -0.001(3)
  C12 0.022(4) 0.036(4) 0.033(4) 0.001(4) -0.002(3) 0.007(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
  Cd S1 4_456 2.593(2) ?
  Cd S1 . 2.559(2) ?
  Cd N1 . 2.306(7) ?
  Cd N2 . 2.323(7) ?
  Cd O3 1_455 2.363(7) ?
  S1 S2 . 2.083(3) ?
  S2 O2 . 1.455(7) ?
  S2 O1 . 1.455(6) ?
  S2 O3 . 1.473(7) ?
  N1 C1 . 1.345(12) ?
  N1 C12 . 1.376(11) ?
  N2 C10 . 1.300(11) ?
  N2 C11 . 1.364(11) ?
  C1 C2 . 1.408(13) ?
  C1 H1A . 0.9300 ?
  C2 C3 . 1.347(17) ?
  C2 H2A . 0.9300 ?
  C3 C4 . 1.393(15) ?
  C3 H3A . 0.9300 ?
  C4 C12 . 1.391(12) ?
  C4 C5 . 1.434(13) ?
  C5 C6 . 1.345(16) ?
  C5 H5A . 0.9300 ?
  C6 C7 . 1.439(13) ?
  C6 H6A . 0.9300 ?
  C7 C11 . 1.407(12) ?
  C7 C8 . 1.408(14) ?
  C8 C9 . 1.356(16) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.397(13) ?
  C9 H9A . 0.9300 ?
  C10 H10A . 0.9300 ?
  C11 C12 . 1.430(13) ?
_cod_database_code 2013787