#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013278.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_2013278
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  m171
_journal_page_last  m174
_publ_section_title
;
Two new dimeric cadmium(II) and zinc(II) sulfate complexes with
2,4,6-tris(2-pyridyl)-1,3,5-triazine and 2,2:6',2''-terpyridine
;
loop_
_publ_author_name
  "Miguel Harvey"
  "Sergio Baggio"
  "Silvia Russi"
  "Ricardo Baggio"
_chemical_formula_moiety  'C36 H28 Cd2 N12 O10 S2, 4H2 O'
_chemical_formula_sum  'C36 H36 Cd2 N12 O14 S2'
_chemical_formula_iupac  '[Cd2 (S O4)2 (C16 H12 N6)2 (H2 O)2], 4H2 O'
_chemical_formula_weight  1149.68
_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  8.870(2)
_cell_length_b  10.640(2)
_cell_length_c  12.685(2)
_cell_angle_alpha  103.36(2)
_cell_angle_beta  98.79(2)
_cell_angle_gamma  110.45(2)
_cell_volume  1055.0(4)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.810
_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 0.09400(5) -0.00222(4) 0.18610(3) 0.03625(13) Uani d . 1 . . Cd
  S 0.00314(17) -0.20524(14) -0.04017(11) 0.0375(4) Uani d . 1 . . S
  O1 0.1698(4) -0.0991(3) 0.0215(3) 0.0594(11) Uani d . 1 . . O
  O2 -0.1051(4) -0.1890(3) 0.0335(3) 0.0545(11) Uani d . 1 . . O
  O3 0.0025(4) -0.3469(3) -0.0661(3) 0.0571(11) Uani d . 1 . . O
  O4 -0.0531(4) -0.1834(3) -0.1466(3) 0.0507(10) Uani d . 1 . . O
  N1 0.3901(5) 0.1383(4) 0.2518(3) 0.0351(11) Uani d . 1 . . N
  N2 0.1686(5) 0.1413(4) 0.3715(3) 0.0326(11) Uani d . 1 . . N
  N3 -0.1425(5) -0.0291(4) 0.2678(3) 0.0348(11) Uani d . 1 . . N
  N4 0.3769(4) 0.3160(4) 0.5268(3) 0.0364(11) Uani d . 1 . . N
  N5 0.0946(5) 0.2232(4) 0.5364(3) 0.0331(11) Uani d . 1 . . N
  N6 0.1894(5) 0.3838(4) 0.7523(3) 0.0396(12) Uani d . 1 . . N
  C1 0.4981(7) 0.1347(5) 0.1910(4) 0.0456(15) Uani d . 1 . . C
  H1A 0.4584 0.0750 0.1176 0.055 Uiso calc R 1 . . H
  C2 0.6676(7) 0.2155(6) 0.2314(4) 0.0494(16) Uani d . 1 . . C
  H2A 0.7397 0.2095 0.1863 0.059 Uiso calc R 1 . . H
  C3 0.7262(6) 0.3036(5) 0.3381(5) 0.0487(16) Uani d . 1 . . C
  H3A 0.8395 0.3588 0.3672 0.058 Uiso calc R 1 . . H
  C4 0.6154(6) 0.3106(5) 0.4037(4) 0.0430(15) Uani d . 1 . . C
  H4A 0.6528 0.3705 0.4770 0.052 Uiso calc R 1 . . H
  C5 0.4491(6) 0.2268(5) 0.3574(4) 0.0309(13) Uani d . 1 . . C
  C6 0.3253(6) 0.2276(5) 0.4227(4) 0.0308(13) Uani d . 1 . . C
  C7 0.2555(6) 0.3077(5) 0.5802(4) 0.0305(13) Uani d . 1 . . C
  C8 0.0597(6) 0.1433(5) 0.4310(4) 0.0285(13) Uani d . 1 . . C
  C9 -0.1169(6) 0.0460(5) 0.3737(4) 0.0303(13) Uani d . 1 . . C
  C10 -0.2433(6) 0.0343(5) 0.4278(4) 0.0373(15) Uani d . 1 . . C
  H10A -0.2211 0.0869 0.5022 0.045 Uiso calc R 1 . . H
  C11 -0.4025(6) -0.0575(5) 0.3683(4) 0.0434(15) Uani d . 1 . . C
  H11A -0.4905 -0.0677 0.4018 0.052 Uiso calc R 1 . . H
  C12 -0.4304(6) -0.1341(5) 0.2584(5) 0.0482(16) Uani d . 1 . . C
  H12A -0.5376 -0.1966 0.2171 0.058 Uiso calc R 1 . . H
  C13 -0.2995(7) -0.1179(5) 0.2101(4) 0.0432(15) Uani d . 1 . . C
  H13A -0.3194 -0.1695 0.1357 0.052 Uiso calc R 1 . . H
  C14 0.3090(6) 0.3974(5) 0.6976(4) 0.0315(13) Uani d . 1 . . C
  C15 0.4727(6) 0.4876(5) 0.7468(4) 0.0390(14) Uani d . 1 . . C
  H15A 0.5528 0.4934 0.7065 0.047 Uiso calc R 1 . . H
  C16 0.5164(6) 0.5707(5) 0.8589(4) 0.0489(16) Uani d . 1 . . C
  H16A 0.6260 0.6326 0.8946 0.059 Uiso calc R 1 . . H
  C17 0.3939(7) 0.5585(5) 0.9145(4) 0.0476(16) Uani d . 1 . . C
  H17A 0.4184 0.6136 0.9884 0.057 Uiso calc R 1 . . H
  C18 0.2333(6) 0.4631(5) 0.8591(4) 0.0462(15) Uani d . 1 . . C
  H18A 0.1515 0.4538 0.8982 0.055 Uiso calc R 1 . . H
  O1W 0.1327(4) -0.1701(3) 0.2716(3) 0.0444(10) Uani d D 1 . . O
  H1WA 0.056(4) -0.204(4) 0.301(4) 0.053 Uiso d D 1 . . H
  H1WB 0.158(5) -0.237(3) 0.237(3) 0.053 Uiso d D 1 . . H
  O2W 0.8622(5) 0.5577(5) 0.6671(3) 0.0977(16) Uani d D 1 . . O
  H2WA 0.898(4) 0.536(3) 0.727(2) 0.117 Uiso d D 1 . . H
  H2WB 0.865(4) 0.636(3) 0.684(3) 0.117 Uiso d D 1 . . H
  O3W 0.1977(4) 0.6324(3) 0.1193(3) 0.0541(12) Uani d D 1 . . O
  H3WA 0.142(5) 0.541(3) 0.109(4) 0.065 Uiso d D 1 . . H
  H3WB 0.134(5) 0.647(4) 0.065(3) 0.065 Uiso d 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 0.0368(3) 0.0375(2) 0.0315(2) 0.01291(19) 0.01062(17) 0.00717(18)
  S 0.0427(10) 0.0338(9) 0.0334(9) 0.0145(8) 0.0095(7) 0.0071(7)
  O1 0.039(2) 0.058(3) 0.056(3) 0.007(2) 0.006(2) -0.004(2)
  O2 0.050(3) 0.063(3) 0.037(2) 0.017(2) 0.0170(19) -0.003(2)
  O3 0.079(3) 0.038(2) 0.051(3) 0.030(2) 0.005(2) 0.0043(19)
  O4 0.077(3) 0.048(2) 0.031(2) 0.031(2) 0.0064(19) 0.0128(18)
  N1 0.040(3) 0.038(3) 0.034(3) 0.018(2) 0.021(2) 0.011(2)
  N2 0.023(3) 0.033(3) 0.034(3) 0.004(2) 0.005(2) 0.009(2)
  N3 0.028(3) 0.033(3) 0.032(3) 0.005(2) 0.002(2) 0.005(2)
  N4 0.029(3) 0.040(3) 0.034(3) 0.009(2) 0.014(2) 0.006(2)
  N5 0.027(3) 0.035(3) 0.029(3) 0.007(2) 0.008(2) 0.003(2)
  N6 0.040(3) 0.038(3) 0.027(3) 0.009(2) 0.007(2) -0.004(2)
  C1 0.054(4) 0.043(4) 0.040(4) 0.015(3) 0.022(3) 0.013(3)
  C2 0.041(4) 0.064(4) 0.055(4) 0.024(3) 0.030(3) 0.024(3)
  C3 0.030(4) 0.055(4) 0.061(4) 0.013(3) 0.016(3) 0.019(3)
  C4 0.035(4) 0.042(4) 0.052(4) 0.014(3) 0.014(3) 0.015(3)
  C5 0.031(3) 0.031(3) 0.032(3) 0.012(3) 0.007(3) 0.015(3)
  C6 0.027(3) 0.034(3) 0.040(4) 0.014(3) 0.015(3) 0.021(3)
  C7 0.036(4) 0.026(3) 0.031(3) 0.011(3) 0.012(3) 0.011(3)
  C8 0.027(3) 0.029(3) 0.035(3) 0.013(3) 0.013(3) 0.013(3)
  C9 0.032(4) 0.029(3) 0.028(3) 0.011(3) 0.007(3) 0.008(3)
  C10 0.031(4) 0.038(4) 0.033(3) 0.009(3) 0.005(3) 0.003(3)
  C11 0.030(4) 0.054(4) 0.043(4) 0.015(3) 0.012(3) 0.010(3)
  C12 0.021(3) 0.047(4) 0.064(5) 0.003(3) 0.006(3) 0.013(3)
  C13 0.042(4) 0.035(4) 0.037(4) 0.010(3) 0.003(3) -0.002(3)
  C14 0.033(4) 0.028(3) 0.028(3) 0.009(3) 0.011(3) 0.001(3)
  C15 0.034(4) 0.044(4) 0.039(4) 0.015(3) 0.014(3) 0.012(3)
  C16 0.036(4) 0.051(4) 0.041(4) 0.008(3) 0.001(3) 0.002(3)
  C17 0.046(4) 0.045(4) 0.034(4) 0.009(3) 0.007(3) -0.004(3)
  C18 0.046(4) 0.047(4) 0.041(4) 0.012(3) 0.017(3) 0.011(3)
  O1W 0.047(3) 0.040(2) 0.046(3) 0.015(2) 0.0190(18) 0.013(2)
  O2W 0.084(3) 0.122(4) 0.056(3) 0.016(3) 0.019(2) 0.009(3)
  O3W 0.050(3) 0.041(2) 0.057(3) 0.015(2) 0.000(2) 0.004(2)
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 O4 2 2.278(3) y
  Cd N2 . 2.337(4) y
  Cd O2 . 2.354(3) y
  Cd O1W . 2.387(4) y
  Cd O1 . 2.407(3) y
  Cd N1 . 2.417(4) y
  Cd N3 . 2.437(4) y
  S O3 . 1.465(3) y
  S O2 . 1.463(3) y
  S O1 . 1.464(3) y
  S O4 . 1.465(3) y
  O4 Cd 2 2.278(3) ?
  N1 C1 . 1.323(6) ?
  N1 C5 . 1.347(5) ?
  N2 C8 . 1.316(5) ?
  N2 C6 . 1.324(5) ?
  N3 C9 . 1.334(5) ?
  N3 C13 . 1.348(5) ?
  N4 C6 . 1.334(5) ?
  N4 C7 . 1.345(5) ?
  N5 C8 . 1.330(5) ?
  N5 C7 . 1.336(5) ?
  N6 C18 . 1.334(5) ?
  N6 C14 . 1.339(6) ?
  C1 C2 . 1.386(6) ?
  C1 H1A . 0.9300 ?
  C2 C3 . 1.356(6) ?
  C2 H2A . 0.9300 ?
  C3 C4 . 1.392(6) ?
  C3 H3A . 0.9300 ?
  C4 C5 . 1.374(5) ?
  C4 H4A . 0.9300 ?
  C5 C6 . 1.475(6) ?
  C7 C14 . 1.471(6) ?
  C8 C9 . 1.492(6) ?
  C9 C10 . 1.386(6) ?
  C10 C11 . 1.374(5) ?
  C10 H10A . 0.9300 ?
  C11 C12 . 1.378(6) ?
  C11 H11A . 0.9300 ?
  C12 C13 . 1.371(7) ?
  C12 H12A . 0.9300 ?
  C13 H13A . 0.9300 ?
  C14 C15 . 1.375(6) ?
  C15 C16 . 1.402(6) ?
  C15 H15A . 0.9300 ?
  C16 C17 . 1.369(6) ?
  C16 H16A . 0.9300 ?
  C17 C18 . 1.381(6) ?
  C17 H17A . 0.9300 ?
  C18 H18A . 0.9300 ?
  O1W H1WA . 0.84(2) ?
  O1W H1WB . 0.86(2) ?
  O2W H2WA . 0.89(2) ?
  O2W H2WB . 0.80(2) ?
  O3W H3WA . 0.89(2) ?
  O3W H3WB . 0.90(2) ?
_cod_database_code 2013278