#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202127.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_2202127
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m230
_journal_page_last  m231
_publ_section_title
;
Triaqua(1,10-phenanthroline)sulfatocadmium(II)
;
loop_
_publ_author_name
  'Li, Xing'
  'Cao, Rong'
  'Bi, Wenhua'
  'Sun, Daofeng'
  'Hong, Maochun'
_chemical_formula_moiety  'C12 H14 Cd N2 O7 S'
_chemical_formula_sum  'C12 H14 Cd N2 O7 S'
_chemical_formula_iupac  '[Cd (S O4) (C12 H8 N2) (H2 O)3]'
_chemical_formula_weight  442.71
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
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  8.1620(5)
_cell_length_b  9.7458(6)
_cell_length_c  19.5727(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1556.91(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.889
_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 0.36113(6) 0.54794(5) 0.81690(3) 0.0327(2) Uani d . 1 . . Cd
  S 0.7552(2) 0.58389(17) 0.76612(11) 0.0355(5) Uani d . 1 . . S
  O1 0.6020(7) 0.6548(5) 0.7864(3) 0.0392(13) Uani d . 1 . . O
  O2 0.7229(8) 0.4940(7) 0.7093(4) 0.0621(18) Uani d . 1 . . O
  O3 0.8113(8) 0.5021(7) 0.8243(4) 0.0660(19) Uani d . 1 . . O
  O4 0.8751(7) 0.6885(5) 0.7491(3) 0.0473(14) Uani d . 1 . . O
  O5 0.2055(8) 0.7136(6) 0.7694(4) 0.0561(18) Uani d . 1 . . O
  H5A 0.1099 0.6878 0.7677 0.084 Uiso calc R 1 . . H
  O6 0.3990(8) 0.4356(6) 0.7147(3) 0.0426(13) Uani d . 1 . . O
  H6A 0.4954 0.4415 0.7032 0.064 Uiso calc R 1 . . H
  O7 0.1244(8) 0.4217(6) 0.8295(4) 0.0483(15) Uani d . 1 . . O
  H7A 0.0448 0.4726 0.8260 0.072 Uiso calc R 1 . . H
  H7B 0.106(11) 0.367(9) 0.804(4) 0.03(3) Uiso d . 1 . . H
  C1 0.5097(13) 0.2640(10) 0.8823(5) 0.054(2) Uani d . 1 . . C
  H1A 0.5125 0.2352 0.8370 0.064 Uiso calc R 1 . . H
  C2 0.5570(15) 0.1699(11) 0.9334(6) 0.069(3) Uani d . 1 . . C
  H2B 0.5920 0.0820 0.9222 0.082 Uiso calc R 1 . . H
  C3 0.5497(16) 0.2122(12) 0.9997(6) 0.071(3) Uani d . 1 . . C
  H3B 0.5787 0.1518 1.0344 0.086 Uiso calc R 1 . . H
  C4 0.4999(13) 0.3439(11) 1.0159(5) 0.054(2) Uani d . 1 . . C
  C5 0.4935(16) 0.3981(13) 1.0855(5) 0.070(3) Uani d . 1 . . C
  H5B 0.5226 0.3412 1.1217 0.084 Uiso calc R 1 . . H
  C6 0.4478(14) 0.5246(15) 1.0985(5) 0.074(3) Uani d . 1 . . C
  H6B 0.4446 0.5551 1.1435 0.089 Uiso calc R 1 . . H
  C7 0.4028(11) 0.6167(11) 1.0444(4) 0.054(2) Uani d . 1 . . C
  C8 0.3594(15) 0.7531(11) 1.0562(5) 0.070(3) Uani d . 1 . . C
  H8A 0.3569 0.7868 1.1006 0.084 Uiso calc R 1 . . H
  C9 0.3206(16) 0.8371(11) 1.0028(6) 0.073(3) Uani d . 1 . . C
  H9A 0.2951 0.9289 1.0103 0.088 Uiso calc R 1 . . H
  C10 0.3200(13) 0.7824(10) 0.9364(5) 0.057(2) Uani d . 1 . . C
  H10A 0.2897 0.8388 0.9002 0.068 Uiso calc R 1 . . H
  C11 0.4041(10) 0.5697(9) 0.9764(4) 0.0384(18) Uani d . 1 . . C
  C12 0.4526(9) 0.4327(9) 0.9622(4) 0.0381(18) Uani d . 1 . . C
  N1 0.4621(9) 0.3894(7) 0.8952(3) 0.0367(15) Uani d . 1 . . N
  N2 0.3610(10) 0.6535(6) 0.9235(3) 0.0422(15) Uani d . 1 . . N
  H5C 0.194(18) 0.805(15) 0.769(7) 0.11(5) Uiso d . 1 . . H
  H6C 0.379(16) 0.346(13) 0.717(6) 0.09(4) Uiso d . 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
  Cd 0.0334(3) 0.0319(3) 0.0329(3) -0.0004(2) -0.0001(2) 0.0030(2)
  S 0.0299(9) 0.0283(9) 0.0482(11) -0.0016(8) 0.0067(8) -0.0046(8)
  O1 0.033(3) 0.026(2) 0.058(3) 0.001(2) 0.004(3) -0.006(2)
  O2 0.053(4) 0.069(4) 0.065(4) -0.010(3) 0.007(3) -0.036(3)
  O3 0.051(4) 0.064(4) 0.083(5) 0.014(3) 0.000(4) 0.032(4)
  O4 0.032(3) 0.039(3) 0.071(4) 0.002(3) 0.006(3) 0.007(3)
  O5 0.041(4) 0.037(3) 0.091(5) -0.001(3) -0.015(3) 0.019(3)
  O6 0.049(3) 0.036(3) 0.043(3) -0.008(3) -0.001(3) -0.003(3)
  O7 0.035(3) 0.036(3) 0.074(4) -0.003(3) -0.003(3) -0.002(3)
  C1 0.058(6) 0.054(5) 0.049(5) 0.014(5) -0.003(5) -0.001(4)
  C2 0.078(8) 0.053(6) 0.075(7) 0.021(6) -0.011(6) 0.011(5)
  C3 0.078(8) 0.067(7) 0.069(7) 0.013(6) -0.018(6) 0.023(6)
  C4 0.051(6) 0.067(6) 0.044(5) 0.001(5) -0.009(4) 0.016(5)
  C5 0.080(8) 0.087(8) 0.042(5) 0.006(7) -0.007(6) 0.017(6)
  C6 0.072(7) 0.117(10) 0.033(4) 0.005(8) -0.005(4) -0.004(6)
  C7 0.044(5) 0.080(6) 0.038(4) -0.004(5) 0.000(4) -0.015(5)
  C8 0.070(7) 0.083(7) 0.055(6) 0.002(7) 0.001(6) -0.037(6)
  C9 0.088(9) 0.059(6) 0.073(7) 0.004(6) 0.014(6) -0.036(6)
  C10 0.054(6) 0.054(5) 0.062(6) 0.007(4) -0.002(5) -0.007(5)
  C11 0.032(4) 0.052(5) 0.031(3) -0.005(4) 0.002(3) -0.006(4)
  C12 0.034(4) 0.050(5) 0.030(3) -0.005(4) -0.007(3) -0.002(4)
  N1 0.041(4) 0.034(3) 0.035(3) 0.005(3) -0.008(3) 0.002(3)
  N2 0.043(4) 0.040(3) 0.043(3) 0.006(4) 0.000(4) -0.008(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 O5 . 2.255(6) yes
  Cd O6 . 2.301(5) yes
  Cd O1 . 2.303(5) yes
  Cd O7 . 2.303(6) yes
  Cd N2 . 2.325(6) yes
  Cd N1 . 2.327(6) yes
  S O2 . 1.440(6) ?
  S O4 . 1.452(6) ?
  S O3 . 1.464(7) ?
  S O1 . 1.483(6) ?
  O5 H5A . 0.8200 ?
  O5 H5C . 0.89(14) ?
  O6 H6A . 0.8200 ?
  O6 H6C . 0.89(13) ?
  O7 H7A . 0.8200 ?
  O7 H7B . 0.75(9) ?
  C1 N1 . 1.307(12) ?
  C1 C2 . 1.410(14) ?
  C1 H1A . 0.9300 ?
  C2 C3 . 1.363(16) ?
  C2 H2B . 0.9300 ?
  C3 C4 . 1.384(16) ?
  C3 H3B . 0.9300 ?
  C4 C12 . 1.415(12) ?
  C4 C5 . 1.461(15) ?
  C5 C6 . 1.313(17) ?
  C5 H5B . 0.9300 ?
  C6 C7 . 1.436(15) ?
  C6 H6B . 0.9300 ?
  C7 C8 . 1.395(14) ?
  C7 C11 . 1.406(11) ?
  C8 C9 . 1.365(16) ?
  C8 H8A . 0.9300 ?
  C9 C10 . 1.405(14) ?
  C9 H9A . 0.9300 ?
  C10 N2 . 1.325(11) ?
  C10 H10A . 0.9300 ?
  C11 N2 . 1.366(10) ?
  C11 C12 . 1.419(12) ?
  C12 N1 . 1.381(10) ?