#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/24/2202404.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_2202404
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1124
_journal_page_last  m1126
_publ_section_title
;
Hexaaquabis(dicyanoguanidine)terbium(III) trichloride
;
loop_
_publ_author_name
  'Liao, Wuping'
  'Hu, Chunhua'
  'Dronskowski, Richard'
_chemical_formula_moiety  'C4 H20 N8 O6 Tb 3+, 3Cl 1-'
_chemical_formula_sum  'C4 H20 Cl3 N8 O6 Tb'
_chemical_formula_iupac  '[Tb (C2 H4 N4)2 (H2 O)6], Cl3'
_chemical_formula_weight  541.55
_symmetry_cell_setting  'orthorhombic'
_symmetry_space_group_name_H-M  'F d d 2'
_symmetry_space_group_name_Hall  'F 2 -2d'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'x+1/4, -y+1/4, z+1/4'
  '-x+1/4, y+1/4, z+1/4'
  'x, y+1/2, z+1/2'
  '-x, -y+1/2, z+1/2'
  'x+1/4, -y+3/4, z+3/4'
  '-x+1/4, y+3/4, z+3/4'
  'x+1/2, y, z+1/2'
  '-x+1/2, -y, z+1/2'
  'x+3/4, -y+1/4, z+3/4'
  '-x+3/4, y+1/4, z+3/4'
  'x+1/2, y+1/2, z'
  '-x+1/2, -y+1/2, z'
  'x+3/4, -y+3/4, z+1/4'
  '-x+3/4, y+3/4, z+1/4'
_cell_length_a  29.425(5)
_cell_length_b  9.2613(14)
_cell_length_c  13.690(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  3730.6(10)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.928
_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
  Tb 0.0000 0.0000 0.10089(3) 0.01999(9) Uani d S 1 . . Tb
  Cl1 0.16603(4) -0.02478(13) 0.12593(7) 0.0356(2) Uani d . 1 . . Cl
  Cl2 0.0000 0.5000 0.1976(2) 0.0492(5) Uani d S 1 . . Cl
  O1 0.04611(10) 0.1990(3) 0.1609(2) 0.0318(6) Uani d D 1 . . O
  H11 0.0568(18) 0.199(7) 0.216(2) 0.048(16) Uiso d D 1 . . H
  H12 0.032(2) 0.275(5) 0.155(6) 0.07(2) Uiso d D 1 . . H
  O2 0.00361(10) 0.1841(5) -0.0176(3) 0.0485(11) Uani d D 1 . . O
  H21 0.0287(11) 0.214(6) -0.033(4) 0.042(16) Uiso d D 1 . . H
  H22 -0.016(2) 0.200(9) -0.059(5) 0.07(2) Uiso d D 1 . . H
  O3 0.07309(11) -0.0297(4) 0.0302(3) 0.0350(7) Uani d D 1 . . O
  H31 0.079(2) -0.092(6) -0.010(4) 0.059(18) Uiso d D 1 . . H
  H32 0.0965(15) -0.026(7) 0.062(5) 0.06(2) Uiso d D 1 . . H
  C1 0.06201(13) -0.1393(5) 0.3052(3) 0.0287(8) Uani d . 1 . . C
  C2 0.12159(13) -0.1881(4) 0.4076(3) 0.0285(8) Uani d . 1 . . C
  N1 0.04525(11) -0.1007(4) 0.2344(3) 0.0354(8) Uani d . 1 . . N
  N2 0.07682(12) -0.1836(5) 0.3896(3) 0.0358(8) Uani d . 1 . . N
  N3 0.15310(12) -0.1520(5) 0.3449(3) 0.0439(10) Uani d D 1 . . N
  H33 0.1797(9) -0.156(5) 0.369(4) 0.039(14) Uiso d D 1 . . H
  H34 0.1485(19) -0.120(6) 0.287(2) 0.050(16) Uiso d D 1 . . H
  N4 0.13413(16) -0.2305(5) 0.4966(4) 0.0440(11) Uani d D 1 . . N
  H41 0.1621(10) -0.254(6) 0.507(7) 0.06(2) Uiso d D 1 . . H
  H42 0.116(2) -0.232(6) 0.545(4) 0.05(2) 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
  Tb 0.01711(11) 0.02478(12) 0.01808(12) -0.00021(10) 0.000 0.000
  Cl1 0.0266(5) 0.0518(6) 0.0284(6) -0.0048(4) -0.0025(3) -0.0053(5)
  Cl2 0.0298(8) 0.0351(9) 0.0825(16) 0.0034(6) 0.000 0.000
  O1 0.0363(16) 0.0269(15) 0.0322(16) -0.0005(12) -0.0099(13) -0.0014(13)
  O2 0.0232(16) 0.073(3) 0.050(2) -0.0123(16) -0.0092(14) 0.037(2)
  O3 0.0196(14) 0.0504(19) 0.0352(18) 0.0024(13) 0.0000(12) -0.0114(15)
  C1 0.0239(18) 0.031(2) 0.031(2) -0.0048(15) 0.0011(15) 0.0074(16)
  C2 0.0295(19) 0.0258(18) 0.0301(19) -0.0023(15) -0.0072(15) 0.0067(16)
  N1 0.0309(17) 0.040(2) 0.0353(19) -0.0024(15) -0.0085(15) 0.0104(16)
  N2 0.0291(18) 0.046(2) 0.033(2) -0.0032(15) -0.0023(14) 0.0156(18)
  N3 0.0256(17) 0.064(3) 0.042(2) -0.0072(17) -0.0039(17) 0.018(2)
  N4 0.035(2) 0.055(3) 0.042(3) 0.0040(18) -0.0104(19) 0.0144(19)
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
  Tb O1 . 2.432(3) yes
  Tb O1 2 2.432(3) ?
  Tb O2 . 2.356(4) yes
  Tb O2 2 2.356(4) ?
  Tb O3 . 2.374(3) yes
  Tb O3 2 2.374(3) ?
  Tb N1 . 2.446(4) yes
  Tb N1 2 2.446(4) ?
  O1 H11 . 0.82(2) ?
  O1 H12 . 0.82(2) ?
  O2 H21 . 0.82(2) ?
  O2 H22 . 0.82(2) ?
  O3 H31 . 0.81(2) ?
  O3 H32 . 0.81(2) ?
  C1 N1 . 1.145(5) ?
  C1 N2 . 1.301(5) ?
  C2 N2 . 1.341(5) ?
  C2 N3 . 1.307(5) ?
  C2 N4 . 1.332(6) ?
  N3 H33 . 0.853(19) ?
  N3 H34 . 0.86(2) ?
  N4 H41 . 0.86(2) ?
  N4 H42 . 0.85(2) ?
_cod_database_code 2202404