#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202339.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_2202339
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1185
_journal_page_last  o1186
_publ_section_title
;
Hexaaquacadmium(II) di-D-camphor-10-sulfonate
;
loop_
_publ_author_name
  'Zhou, Jin-Sen'
  'Cai, Ji-Wen'
  'Ng, Seik Weng'
_chemical_formula_moiety  'H12 Cd O6 2+, 2C10 H15 O4 S 1-'
_chemical_formula_sum  'C20 H42 Cd O14 S2'
_chemical_formula_iupac  '[Cd (H2 O1)6] (C10 H15 O4 S)2'
_chemical_formula_weight  683.06
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  11.775(2)
_cell_length_b  7.1711(9)
_cell_length_c  17.488(2)
_cell_angle_alpha  90.00
_cell_angle_beta  93.914(2)
_cell_angle_gamma  90.00
_cell_volume  1473.3(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  1.540
_diffrn_ambient_temperature  298(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 0.25848(2) 0.49999(7) 0.005580(10)
  0.04060(10)
  Uani d . 1 . . Cd
  S1 0.41718(7) 0.0031(3) 0.17266(4) 0.0343(2) Uani d . 1 . . S
  S2 0.09132(7) 0.9995(3) -0.15730(5) 0.0366(2) Uani d . 1 . . S
  O1 0.4791(4) 0.1647(7) 0.1475(3) 0.0470(10)
  Uani d . 1 . . O
  O2 0.2996(2) 0.0020(10)
  0.1421(2) 0.0500(10)
  Uani d . 1 . . O
  O3 0.4760(4) -0.1697(7) 0.1599(3) 0.0460(10)
  Uani d . 1 . . O
  O4 0.3815(3) 0.0717(7) 0.4291(2) 0.082(2) Uani d . 1 . . O
  O5 0.0343(4) 0.8295(7) -0.1348(3) 0.0510(10)
  Uani d . 1 . . O
  O6 0.0342(4) 1.1653(7) -0.1320(3) 0.0480(10)
  Uani d . 1 . . O
  O7 0.2124(2) 1.0010(10)
  -0.1344(2) 0.0510(10)
  Uani d . 1 . . O
  O8 0.0352(4) 0.7619(7) -0.3859(3) 0.0740(10)
  Uani d . 1 . . O
  O1w 0.3851(4) 0.4970(10)
  0.1074(3) 0.101(2) Uani d D 1 . . O
  O2w 0.1261(4) 0.4970(10)
  -0.0911(3) 0.101(2) Uani d D 1 . . O
  O3w 0.1653(5) 0.7338(8) 0.0624(3) 0.065(2) Uani d D 1 . . O
  O4w 0.3498(5) 0.7421(7) -0.0481(3) 0.0550(10)
  Uani d D 1 . . O
  O5w 0.3520(5) 0.2724(8) -0.0547(3) 0.0590(10)
  Uani d D 1 . . O
  O6w 0.1644(5) 0.2645(8) 0.0594(3) 0.0560(10)
  Uani d D 1 . . O
  C1 0.4071(3) 0.0305(8) 0.2730(2) 0.0410(10)
  Uani d . 1 . . C
  C2 0.5082(3) -0.0090(10)
  0.3289(2) 0.0340(10)
  Uani d . 1 . . C
  C3 0.5445(4) -0.2167(7) 0.3400(3) 0.0430(10)
  Uani d . 1 . . C
  C4 0.6589(4) -0.2087(8) 0.3877(3) 0.0530(10)
  Uani d . 1 . . C
  C5 0.4778(4) 0.0447(8) 0.4096(3) 0.0510(10)
  Uani d . 1 . . C
  C6 0.5860(4) 0.0573(9) 0.4598(3) 0.063(2) Uani d . 1 . . C
  C7 0.6736(3) 0.0030(10)
  0.4034(2) 0.0500(10)
  Uani d . 1 . . C
  C8 0.6254(3) 0.0905(7) 0.3265(2) 0.0380(10)
  Uani d . 1 . . C
  C9 0.6974(4) 0.0377(8) 0.2598(3) 0.0500(10)
  Uani d . 1 . . C
  C10 0.6162(5) 0.3008(8) 0.3300(4) 0.064(2) Uani d . 1 . . C
  C11 0.0843(3) 1.0020(10)
  -0.2587(2) 0.0460(10)
  Uani d . 1 . . C
  C12 -0.0318(3) 1.0060(10)
  -0.3034(2) 0.0390(10)
  Uani d . 1 . . C
  C13 -0.1384(4) 0.9383(7) -0.2634(3) 0.0470(10)
  Uani d . 1 . . C
  C14 -0.2400(3) 1.0150(10)
  -0.3163(3) 0.0560(10)
  Uani d . 1 . . C
  C15 -0.1811(4) 1.1047(8) -0.3818(3) 0.0500(10)
  Uani d . 1 . . C
  C16 -0.1304(5) 0.9452(8) -0.4277(3) 0.067(2) Uani d . 1 . . C
  C17 -0.0326(5) 0.8832(8) -0.3743(3) 0.0550(10)
  Uani d . 1 . . C
  C18 -0.0742(4) 1.1935(7) -0.3415(3) 0.0420(10)
  Uani d . 1 . . C
  C19 -0.0989(5) 1.3497(8) -0.2850(3) 0.0550(10)
  Uani d . 1 . . C
  C20 0.0066(5) 1.2760(10)
  -0.3969(4) 0.061(2) Uani d . 1 . . C
  H1w1 0.411(6) 0.401(7) 0.132(5) 0.121 Uiso d D 1 . . H
  H1w2 0.439(5) 0.577(8) 0.107(5) 0.121 Uiso d D 1 . . H
  H2w1 0.099(7) 0.411(8) -0.120(4) 0.121 Uiso d D 1 . . H
  H2w2 0.083(7) 0.592(8) -0.095(5) 0.121 Uiso d D 1 . . H
  H3w1 0.207(4) 0.780(10)
  0.100(2) 0.079 Uiso d D 1 . . H
  H3w2 0.0960(10)
  0.740(10)
  0.073(3) 0.079 Uiso d D 1 . . H
  H4w1 0.305(4) 0.812(8) -0.076(3) 0.066 Uiso d D 1 . . H
  H4w2 0.417(2) 0.750(9) -0.063(3) 0.066 Uiso d D 1 . . H
  H5w1 0.322(5) 0.170(5) -0.071(3) 0.071 Uiso d D 1 . . H
  H5w2 0.397(4) 0.312(8) -0.087(3) 0.071 Uiso d D 1 . . H
  H6w1 0.199(4) 0.169(5) 0.078(3) 0.067 Uiso d D 1 . . H
  H6w2 0.106(3) 0.287(8) 0.083(3) 0.059 Uiso d D 1 . . H
  H1a 0.3840 0.1582 0.2815 0.049 Uiso calc R 1 . . H
  H1b 0.3453 -0.0486 0.2874 0.049 Uiso calc R 1 . . H
  H3a 0.4884 -0.2852 0.3669 0.052 Uiso calc R 1 . . H
  H3b 0.5532 -0.2762 0.2909 0.052 Uiso calc R 1 . . H
  H4a 0.7202 -0.2571 0.3592 0.063 Uiso calc R 1 . . H
  H4b 0.6559 -0.2783 0.4351 0.063 Uiso calc R 1 . . H
  H6a 0.5861 -0.0292 0.5025 0.075 Uiso calc R 1 . . H
  H6b 0.5990 0.1827 0.4792 0.075 Uiso calc R 1 . . H
  H7 0.7517 0.0402 0.4191 0.060 Uiso calc R 1 . . H
  H9a 0.7675 0.1063 0.2640 0.060 Uiso calc R 1 . . H
  H9b 0.6562 0.0672 0.2121 0.060 Uiso calc R 1 . . H
  H9c 0.7134 -0.0936 0.2617 0.060 Uiso calc R 1 . . H
  H10a 0.6906 0.3549 0.3286 0.076 Uiso calc R 1 . . H
  H10b 0.5835 0.3364 0.3767 0.076 Uiso calc R 1 . . H
  H10c 0.5685 0.3446 0.2870 0.076 Uiso calc R 1 . . H
  H11a 0.1264 1.1105 -0.2742 0.055 Uiso calc R 1 . . H
  H11b 0.1246 0.8931 -0.2752 0.055 Uiso calc R 1 . . H
  H13a -0.1394 0.9892 -0.2120 0.056 Uiso calc R 1 . . H
  H13b -0.1407 0.8033 -0.2605 0.056 Uiso calc R 1 . . H
  H14a -0.2902 0.9149 -0.3348 0.067 Uiso calc R 1 . . H
  H14b -0.2837 1.1060 -0.2896 0.067 Uiso calc R 1 . . H
  H15 -0.2290 1.1917 -0.4129 0.059 Uiso calc R 1 . . H
  H16a -0.1851 0.8455 -0.4377 0.080 Uiso calc R 1 . . H
  H16b -0.1045 0.9897 -0.4760 0.080 Uiso calc R 1 . . H
  H19a -0.1244 1.4589 -0.3130 0.066 Uiso calc R 1 . . H
  H19b -0.0308 1.3785 -0.2540 0.066 Uiso calc R 1 . . H
  H19C -0.1570 1.3096 -0.2527 0.066 Uiso calc R 1 . . H
  H20a -0.0246 1.3900 -0.4179 0.074 Uiso calc R 1 . . H
  H20b 0.0165 1.1889 -0.4377 0.074 Uiso calc R 1 . . H
  H20c 0.0789 1.3004 -0.3702 0.074 Uiso calc 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 0.0449(2) 0.0360(2) 0.0408(2) 0.0003(3) 0.00200(10)
  -0.0002(3)
  S1 0.0341(4) 0.0311(5) 0.0372(4) 0.0028(9) -0.0011(3) -0.0002(9)
  S2 0.0331(4) 0.0344(5) 0.0416(4) 0.0010(10)
  -0.0021(3) 0.0010(10)
  O1 0.048(3) 0.040(2) 0.053(2) -0.001(2) 0.006(2) 0.013(2)
  O2 0.0390(10)
  0.055(2) 0.0540(10)
  0.002(3) -0.0110(10)
  -0.004(3)
  O3 0.049(3) 0.041(2) 0.047(2) 0.005(2) -0.004(2) -0.008(2)
  O4 0.052(2) 0.136(5) 0.058(2) 0.006(2) 0.019(2) -0.020(2)
  O5 0.048(3) 0.049(3) 0.057(3) -0.001(2) -0.003(2) 0.015(2)
  O6 0.044(3) 0.039(3) 0.061(3) 0.004(2) 0.001(2) -0.010(2)
  O7 0.0370(10)
  0.053(2) 0.061(2) 0.001(3) -0.0090(10)
  0.001(3)
  O8 0.089(3) 0.067(3) 0.067(3) 0.028(3) -0.001(2) -0.022(2)
  O1w 0.125(4) 0.039(2) 0.125(3) -0.005(5) -0.083(3) -0.003(4)
  O2w 0.125(3) 0.041(2) 0.125(3) 0.005(5) -0.084(3) 0.003(5)
  O3w 0.058(3) 0.053(3) 0.087(4) -0.004(3) 0.027(3) -0.030(3)
  O4w 0.053(3) 0.044(3) 0.071(3) 0.001(2) 0.020(2) 0.015(2)
  O5w 0.058(3) 0.048(3) 0.074(3) -0.008(3) 0.023(3) -0.011(2)
  O6w 0.052(3) 0.049(3) 0.068(3) 0.003(3) 0.010(2) 0.010(2)
  C1 0.034(2) 0.047(4) 0.042(2) 0.000(2) 0.005(2) -0.004(2)
  C2 0.036(2) 0.033(2) 0.035(2) 0.001(3) 0.0030(10)
  0.006(3)
  C3 0.049(3) 0.036(3) 0.044(2) -0.002(2) 0.001(2) 0.004(2)
  C4 0.052(3) 0.053(3) 0.052(3) 0.006(2) -0.008(2) 0.011(2)
  C5 0.051(3) 0.058(4) 0.044(2) 0.004(2) 0.008(2) -0.009(2)
  C6 0.065(3) 0.082(5) 0.040(2) -0.003(3) -0.003(2) -0.012(2)
  C7 0.042(2) 0.063(3) 0.043(2) -0.003(4) -0.005(2) 0.005(4)
  C8 0.033(2) 0.039(2) 0.041(2) -0.003(2) -0.002(2) -0.002(2)
  C9 0.036(2) 0.062(4) 0.053(2) -0.009(2) 0.005(2) 0.004(2)
  C10 0.063(3) 0.046(3) 0.080(4) -0.019(3) -0.005(3) 0.001(3)
  C11 0.037(2) 0.057(3) 0.042(2) 0.006(4) 0.0040(10)
  0.003(4)
  C12 0.038(2) 0.042(2) 0.038(2) 0.001(4) 0.0000(10)
  -0.002(3)
  C13 0.038(2) 0.048(3) 0.055(3) -0.006(2) -0.001(2) 0.011(2)
  C14 0.036(2) 0.064(3) 0.066(2) -0.012(3) -0.007(2) 0.006(4)
  C15 0.047(3) 0.052(3) 0.048(3) 0.001(2) -0.010(2) 0.009(2)
  C16 0.079(4) 0.066(5) 0.052(3) 0.006(3) -0.018(3) -0.012(2)
  C17 0.065(3) 0.049(3) 0.049(3) 0.006(3) 0.000(2) -0.004(2)
  C18 0.036(2) 0.043(3) 0.046(2) 0.003(2) 0.002(2) 0.009(2)
  C19 0.059(3) 0.040(3) 0.066(3) 0.014(2) 0.004(2) -0.002(2)
  C20 0.060(3) 0.063(4) 0.062(3) 0.007(3) 0.010(3) 0.025(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 O1w . 2.244(3) yes
  Cd1 O2w . 2.221(3) yes
  Cd1 O3w . 2.270(5) yes
  Cd1 O4w . 2.278(5) yes
  Cd1 O5w . 2.268(6) yes
  Cd1 O6w . 2.259(6) yes
  S1 O1 . 1.453(5) no
  S1 O2 . 1.450(2) no
  S1 O3 . 1.445(5) no
  S1 C1 . 1.777(4) no
  S2 O5 . 1.459(6) no
  S2 O6 . 1.450(5) no
  S2 O7 . 1.454(3) no
  S2 C11 . 1.769(4) no
  O4 C5 . 1.221(6) no
  O8 C17 . 1.206(7) no
  C1 C2 . 1.514(5) no
  C2 C5 . 1.529(6) no
  C2 C8 . 1.556(6) no
  C2 C3 . 1.559(9) no
  C3 C4 . 1.537(6) no
  C4 C7 . 1.550(10)
  no
  C5 C6 . 1.500(7) no
  C6 C7 . 1.526(7) no
  C7 C8 . 1.557(6) no
  C8 C10 . 1.514(7) no
  C8 C9 . 1.535(6) no
  C11 C12 . 1.528(5) no
  C12 C17 . 1.519(7) no
  C12 C13 . 1.557(6) no
  C12 C18 . 1.568(8) no
  C13 C14 . 1.562(6) no
  C14 C15 . 1.522(7) no
  C15 C18 . 1.538(6) no
  C15 C16 . 1.541(7) no
  C16 C17 . 1.501(7) no
  C18 C20 . 1.523(7) no
  C18 C19 . 1.535(7) no
  O1w H1w1 . 0.850(10)
  no
  O1w H1w2 . 0.850(10)
  no
  O2w H2w1 . 0.850(10)
  no
  O2w H2w2 . 0.850(10)
  no
  O3w H3w1 . 0.850(10)
  no
  O3w H3w2 . 0.850(10)
  no
  O4w H4w1 . 0.860(10)
  no
  O4w H4w2 . 0.850(10)
  no
  O5w H5w1 . 0.860(10)
  no
  O5w H5w2 . 0.850(10)
  no
  O6w H6w1 . 0.850(10)
  no
  O6w H6w2 . 0.850(10)
  no
  C1 H1a . 0.97 no
  C1 H1b . 0.97 no
  C3 H3a . 0.97 no
  C3 H3b . 0.97 no
  C4 H4a . 0.97 no
  C4 H4b . 0.97 no
  C6 H6a . 0.97 no
  C6 H6b . 0.97 no
  C7 H7 . 0.98 no
  C9 H9a . 0.96 no
  C9 H9b . 0.96 no
  C9 H9c . 0.96 no
  C10 H10a . 0.96 no
  C10 H10b . 0.96 no
  C10 H10c . 0.96 no
  C11 H11a . 0.97 no
  C11 H11b . 0.97 no
  C13 H13a . 0.97 no
  C13 H13b . 0.97 no
  C14 H14a . 0.97 no
  C14 H14b . 0.97 no
  C15 H15 . 0.98 no
  C16 H16a . 0.97 no
  C16 H16b . 0.97 no
  C19 H19a . 0.96 no
  C19 H19b . 0.96 no
  C19 H19c . 0.96 no
  C20 H20a . 0.96 no
  C20 H20b . 0.96 no
  C20 H20c . 0.96 no