#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008932.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_2008932
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1479
_journal_page_last  1482
_publ_section_title
;
Bis{2-[1-(thiosemicarbazono)ethyl]pyridinium} hexakis(nitrato-O,O')thorate(IV)
tetramethanol solvate
;
loop_
_publ_author_name
  'Abram, Ulrich'
  'Bonfada, Elida'
  'Schulz Lang, Ernesto'
  'Acetylpyridinium thiosemicarbazone)hexanitratothorate(IV)'
_chemical_formula_moiety  '2C8 H11 N4 S +, N6 O18 Th 2- , 4CH4 O '
_chemical_formula_sum  'C20 H38 N14 O22 S2 Th'
_chemical_formula_iupac  ' (C8 H11 N4 S)2 [Th(NO3 )6 ], 4CH3 OH'
_chemical_formula_weight  1122.80
_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  9.070(3)
_cell_length_b  10.974(5)
_cell_length_c  12.102(4)
_cell_angle_alpha  64.85(3)
_cell_angle_beta  71.36(3)
_cell_angle_gamma  76.37(3)
_cell_volume  1026.2(6)
_cell_formula_units_Z  1
_cell_measurement_temperature  208(2)
_exptl_crystal_density_diffrn  1.817
_diffrn_ambient_temperature  208(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
  Th 0.0000 0.0000 0.0000 0.02360(6) Uani d S 1 . . Th
  N20 0.1656(4) 0.0742(3) 0.1373(3) 0.0354(6) Uani d . 1 . . N
  O21 0.2398(3) 0.0354(3) 0.0457(2) 0.0339(5) Uani d . 1 . . O
  O22 0.0175(3) 0.0898(3) 0.1587(2) 0.0377(5) Uani d . 1 . . O
  O23 0.2346(4) 0.0940(3) 0.1976(3) 0.0536(8) Uani d . 1 . . O
  N30 0.0160(3) -0.2851(3) 0.1926(3) 0.0324(6) Uani d . 1 . . N
  O31 -0.0479(3) -0.2497(2) 0.1024(2) 0.0348(5) Uani d . 1 . . O
  O32 0.0704(3) -0.1922(3) 0.1982(2) 0.0358(5) Uani d . 1 . . O
  O33 0.0246(4) -0.4011(3) 0.2679(3) 0.0483(7) Uani d . 1 . . O
  N40 -0.3055(3) 0.0731(3) 0.1620(3) 0.0358(6) Uani d . 1 . . N
  O41 -0.2430(3) 0.1582(3) 0.0541(2) 0.0373(5) Uani d . 1 . . O
  O42 -0.2334(3) -0.0460(3) 0.1926(2) 0.0368(5) Uani d . 1 . . O
  O43 -0.4251(3) 0.1043(3) 0.2297(3) 0.0561(8) Uani d . 1 . . O
  N1 0.2631(4) 0.4791(3) 0.8229(3) 0.0338(6) Uani d . 1 . . N
  C2 0.2090(5) 0.5394(5) 0.9060(4) 0.0477(10) Uani d . 1 . . C
  C3 0.2595(7) 0.4872(5) 1.0141(4) 0.0625(13) Uani d . 1 . . C
  C4 0.3660(7) 0.3734(6) 1.0338(4) 0.0621(13) Uani d . 1 . . C
  C5 0.4229(6) 0.3136(4) 0.9462(4) 0.0456(9) Uani d . 1 . . C
  C6 0.3696(4) 0.3692(3) 0.8379(3) 0.0312(7) Uani d . 1 . . C
  C7 0.4253(4) 0.3153(3) 0.7368(3) 0.0283(6) Uani d . 1 . . C
  C8 0.5462(5) 0.1945(4) 0.7489(4) 0.0417(9) Uani d . 1 . . C
  N9 0.3631(3) 0.3836(3) 0.6433(2) 0.0283(5) Uani d . 1 . . N
  N10 0.4083(4) 0.3437(3) 0.5440(3) 0.0307(6) Uani d . 1 . . N
  C11 0.3404(4) 0.4116(3) 0.4456(3) 0.0284(6) Uani d . 1 . . C
  N12 0.2350(4) 0.5155(3) 0.4515(3) 0.0392(7) Uani d . 1 . . N
  S13 0.39680(11) 0.36056(10) 0.32408(8) 0.0382(2) Uani d . 1 . . S
  O50 0.8471(3) 0.3330(3) 0.3817(3) 0.0429(6) Uani d . 1 . . O
  C51 0.9980(6) 0.2673(6) 0.3956(9) 0.0757(18) Uani d . 1 . . C
  O60 0.6503(3) 0.1458(3) 0.4584(3) 0.0413(6) Uani d . 1 . . O
  C61 0.7193(7) 0.0093(5) 0.4840(5) 0.0535(11) Uani d . 1 . . C
  H1 0.235(4) 0.519(4) 0.759(4) 0.029(10) Uiso d . 1 . . H
  H2 0.132(5) 0.616(4) 0.885(3) 0.028(9) Uiso d . 1 . . H
  H3 0.219(6) 0.525(5) 1.070(5) 0.062(14) Uiso d . 1 . . H
  H4 0.406(7) 0.346(6) 1.098(6) 0.079(17) Uiso d . 1 . . H
  H5 0.497(5) 0.233(5) 0.958(4) 0.044(11) Uiso d . 1 . . H
  H8A 0.535(8) 0.141(7) 0.703(6) 0.10(2) Uiso d . 1 . . H
  H8B 0.532(8) 0.146(7) 0.819(7) 0.09(2) Uiso d . 1 . . H
  H8C 0.635(8) 0.229(7) 0.728(6) 0.10(2) Uiso d . 1 . . H
  H10 0.475(6) 0.277(5) 0.546(4) 0.052(13) Uiso d . 1 . . H
  H12A 0.192(6) 0.557(5) 0.394(5) 0.051(13) Uiso d . 1 . . H
  H12B 0.217(5) 0.544(5) 0.512(4) 0.049(12) Uiso d . 1 . . H
  H50 0.790(6) 0.278(6) 0.404(5) 0.061(16) Uiso d . 1 . . H
  H51A 1.028(8) 0.218(7) 0.352(6) 0.10(2) Uiso d . 1 . . H
  H51B 1.009(13) 0.214(11) 0.484(11) 0.19(5) Uiso d . 1 . . H
  H51C 1.066(9) 0.351(8) 0.355(7) 0.12(3) Uiso d . 1 . . H
  H60 0.605(6) 0.174(5) 0.408(5) 0.059(16) Uiso d . 1 . . H
  H61A 0.751(8) -0.013(7) 0.560(7) 0.10(2) Uiso d . 1 . . H
  H61B 0.809(8) 0.001(6) 0.423(6) 0.086(19) Uiso d . 1 . . H
  H61C 0.658(10) -0.038(9) 0.490(8) 0.13(3) 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
  Th 0.02451(9) 0.02448(9) 0.02400(9) 0.00099(6) -0.00948(6) -0.01076(6)
  N20 0.0428(17) 0.0343(15) 0.0370(15) -0.0007(13) -0.0193(13) -0.0160(13)
  O21 0.0309(12) 0.0397(13) 0.0378(12) 0.0014(10) -0.0135(10) -0.0202(11)
  O22 0.0392(14) 0.0429(14) 0.0388(13) -0.0015(11) -0.0140(11) -0.0212(11)
  O23 0.0604(19) 0.0651(19) 0.0620(18) -0.0015(15) -0.0355(15) -0.0372(16)
  N30 0.0309(15) 0.0304(15) 0.0302(14) -0.0001(12) -0.0087(12) -0.0071(12)
  O31 0.0388(13) 0.0311(12) 0.0366(12) -0.0018(10) -0.0189(11) -0.0093(10)
  O32 0.0415(14) 0.0352(13) 0.0348(12) -0.0042(11) -0.0172(11) -0.0118(10)
  O33 0.0566(18) 0.0316(14) 0.0463(15) -0.0022(12) -0.0233(14) 0.0010(12)
  N40 0.0290(15) 0.0451(18) 0.0394(16) 0.0004(13) -0.0072(13) -0.0252(14)
  O41 0.0348(13) 0.0340(13) 0.0418(14) 0.0035(10) -0.0102(11) -0.0167(11)
  O42 0.0335(13) 0.0377(14) 0.0351(12) 0.0000(10) -0.0063(10) -0.0137(11)
  O43 0.0361(15) 0.071(2) 0.0593(18) 0.0053(14) 0.0029(14) -0.0399(17)
  N1 0.0378(16) 0.0386(16) 0.0282(14) -0.0061(13) -0.0051(13) -0.0168(13)
  C2 0.052(2) 0.050(2) 0.049(2) -0.003(2) -0.0046(19) -0.033(2)
  C3 0.090(4) 0.070(3) 0.045(2) -0.008(3) -0.014(2) -0.039(2)
  C4 0.093(4) 0.071(3) 0.038(2) -0.014(3) -0.028(2) -0.025(2)
  C5 0.064(3) 0.048(2) 0.0329(18) -0.009(2) -0.0222(18) -0.0146(17)
  C6 0.0364(18) 0.0327(17) 0.0274(15) -0.0085(14) -0.0100(14) -0.0104(14)
  C7 0.0294(16) 0.0288(16) 0.0268(15) -0.0055(13) -0.0085(13) -0.0085(13)
  C8 0.044(2) 0.039(2) 0.045(2) 0.0099(17) -0.0232(19) -0.0164(18)
  N9 0.0307(14) 0.0328(14) 0.0254(12) 0.0003(11) -0.0097(11) -0.0149(11)
  N10 0.0358(16) 0.0320(15) 0.0292(13) 0.0058(12) -0.0140(12) -0.0169(12)
  C11 0.0294(16) 0.0325(17) 0.0256(14) -0.0049(13) -0.0070(13) -0.0124(13)
  N12 0.0473(19) 0.0407(18) 0.0350(16) 0.0108(14) -0.0232(15) -0.0181(14)
  S13 0.0417(5) 0.0512(5) 0.0296(4) -0.0038(4) -0.0094(4) -0.0230(4)
  O50 0.0379(15) 0.0340(14) 0.0596(17) 0.0039(12) -0.0177(13) -0.0206(13)
  C51 0.044(3) 0.060(3) 0.134(6) 0.014(2) -0.031(3) -0.050(4)
  O60 0.0436(15) 0.0359(14) 0.0447(15) 0.0022(11) -0.0154(13) -0.0161(12)
  C61 0.060(3) 0.038(2) 0.057(3) 0.006(2) -0.016(2) -0.017(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
  Th O42 2 2.553(3) ?
  Th O42 . 2.553(3) y
  Th O21 2 2.556(2) ?
  Th O21 . 2.556(2) y
  Th O41 2 2.558(3) ?
  Th O41 . 2.558(3) y
  Th O22 . 2.562(2) ?
  Th O22 2 2.562(2) ?
  Th O31 . 2.562(3) y
  Th O31 2 2.562(3) ?
  Th O32 2 2.580(3) ?
  Th O32 . 2.580(3) y
  N20 O23 . 1.208(4) ?
  N20 O22 . 1.268(4) ?
  N20 O21 . 1.286(4) ?
  N30 O33 . 1.212(4) ?
  N30 O32 . 1.267(4) ?
  N30 O31 . 1.272(4) ?
  N40 O43 . 1.209(4) ?
  N40 O42 . 1.271(4) ?
  N40 O41 . 1.279(4) ?
  N1 C2 . 1.336(5) ?
  N1 C6 . 1.341(5) y
  N1 H1 . 0.80(4) ?
  C2 C3 . 1.368(7) ?
  C2 H2 . 0.95(4) ?
  C3 C4 . 1.369(8) ?
  C3 H3 . 0.88(5) ?
  C4 C5 . 1.380(6) ?
  C4 H4 . 0.87(6) ?
  C5 C6 . 1.382(5) ?
  C5 H5 . 0.97(5) ?
  C6 C7 . 1.477(4) y
  C7 N9 . 1.283(4) y
  C7 C8 . 1.495(5) ?
  C8 H8A . 1.00(7) ?
  C8 H8B . 0.77(7) ?
  C8 H8C . 0.89(7) ?
  N9 N10 . 1.361(4) y
  N10 C11 . 1.361(4) y
  N10 H10 . 0.83(5) ?
  C11 N12 . 1.316(5) y
  C11 S13 . 1.681(3) y
  N12 H12A . 0.82(5) ?
  N12 H12B . 0.87(5) ?
  O50 C51 . 1.414(6) ?
  O50 H50 . 0.79(5) ?
  C51 H51A . 0.85(7) ?
  C51 H51B . 1.00(11) ?
  C51 H51C . 1.08(9) ?
  O60 C61 . 1.420(5) ?
  O60 H60 . 0.76(5) ?
  C61 H61A . 0.96(7) ?
  C61 H61B . 0.92(7) ?
  C61 H61C . 0.82(9) ?