#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008331.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_2008331
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_publ_section_title
;
[N(CH~3~)~4~]~4~H~12~Ge~9~O~26~.14H~2~O
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Tripathi, Akhilesh'
  'Young Jr., Victor G.'
  'Johnson, Geoffrey M.'
  'Cahill, Christopher L.'
  'Parise, John B.'
_chemical_formula_moiety  '(C4 H12 N)4  [Ge9  O14 OH12 ].14(H2 O)'
_chemical_formula_sum            'C8 H44 Ge4.5 N2 O20'
_[local]_cod_chemical_formula_sum_orig 'C8 H44 Ge4.50 N2 O20'
_chemical_formula_iupac  '[N (C H3)4]4  Ge9 O26 H12  14H2 O'
_chemical_formula_weight  815.11
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  13.8627(3)
_cell_length_b  12.6533(3)
_cell_length_c  16.6278(4)
_cell_angle_alpha  90.00
_cell_angle_beta  111.6970(10)
_cell_angle_gamma  90.00
_cell_volume  2710.02(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.998
_diffrn_ambient_temperature  173(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_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  Ge1 0.56604(6) 0.56035(6) 0.34876(5) 0.0131(2) Uani d . 1 . Ge
  Ge2 0.36846(6) 0.42888(6) 0.25972(5) 0.0139(2) Uani d . 1 . Ge
  Ge3 0.26240(6) 0.57901(6) 0.33930(5) 0.0124(2) Uani d . 1 . Ge
  Ge4 0.45331(6) 0.71795(5) 0.41823(5) 0.0125(2) Uani d . 1 . Ge
  Ge5 0.5000 0.5000 0.5000 0.0111(2) Uani d S 1 . Ge
  O1 0.6747(4) 0.5793(4) 0.3192(3) 0.0226(13) Uani d . 1 . O
  H1D 0.7033(4) 0.5193(4) 0.3181(3) 0.034 Uiso calc R 1 . H
  O2 0.6041(4) 0.5029(4) 0.4500(3) 0.0121(11) Uani d . 1 . O
  O3 0.4847(4) 0.4871(4) 0.2608(3) 0.0146(11) Uani d . 1 . O
  O4 0.3307(4) 0.3749(4) 0.1533(3) 0.0175(11) Uani d . 1 . O
  H4D 0.2740(4) 0.3398(4) 0.1415(3) 0.026 Uiso calc R 1 . H
  O5 0.3819(4) 0.3118(4) 0.3187(3) 0.0174(13) Uani d . 1 . O
  H5D 0.402(7)  0.324(7)  0.367(6)  0.026 Uiso d . 1 . H
  O6 0.2616(4) 0.5131(4) 0.2433(3) 0.0167(12) Uani d . 1 . O
  O7 0.1315(4) 0.6293(4) 0.2824(3) 0.0170(12) Uani d . 1 . O
  H7D 0.0893(4) 0.5772(4) 0.2639(3) 0.026 Uiso calc R 1 . H
  O8 0.2190(4) 0.5133(4) 0.4134(4) 0.0204(13) Uani d . 1 . O
  H8D 0.258(7)  0.500(7)  0.454(6)  0.031 Uiso d . 1 . H
  O9 0.3180(4) 0.7098(3) 0.3660(3) 0.0147(11) Uani d . 1 . O
  O10 0.4744(4) 0.8542(4) 0.4421(3) 0.0196(12) Uani d . 1 . O
  H10D 0.4474(4) 0.8902(4) 0.3952(3) 0.029 Uiso calc R 1 . H
  O11 0.5089(4) 0.6495(3) 0.5142(3) 0.0108(10) Uani d . 1 . O
  O12 0.5198(4) 0.6908(4) 0.3476(3) 0.0164(12) Uani d . 1 . O
  O13 0.4022(4) 0.5211(4) 0.3876(3) 0.0126(11) Uani d . 1 . O
  O14 0.8632(5) 0.4948(5) 0.4096(4) 0.041(2) Uani d D 1 . O
  H14A 0.897(7)  0.462(7)  0.456(3)  0.061 Uiso d D 1 . H
  H14B 0.876(8)  0.466(7)  0.369(4)  0.061 Uiso d D 1 . H
  O15 0.6710(5) 0.4249(5) 0.1849(4) 0.042(2) Uani d D 1 . O
  H15A 0.667(7)  0.463(7)  0.226(4)  0.063 Uiso d D 1 . H
  H15B 0.729(4)  0.393(7)  0.206(5)  0.063 Uiso d D 1 . H
  O16 0.4846(5) 0.3221(5) 0.0944(4) 0.039(2) Uani d D 1 . O
  H16A 0.437(5)  0.345(7)  0.112(6)  0.059 Uiso d D 1 . H
  H16B 0.536(4)  0.363(6)  0.118(6)  0.059 Uiso d D 1 . H
  O17 1.0072(5) 0.4523(5) 0.2140(5) 0.042(2) Uani d D 1 . O
  H17A 1.038(7)  0.512(4)  0.217(7)  0.063 Uiso d D 1 . H
  H17B 1.027(8)  0.412(6)  0.182(6)  0.063 Uiso d D 1 . H
  O18 0.0414(5) 0.6069(5) 0.4256(5) 0.040(2) Uani d D 1 . O
  H18A 0.101(4)  0.597(7)  0.424(7)  0.060 Uiso d D 1 . H
  H18B 0.025(7)  0.672(3)  0.409(7)  0.060 Uiso d D 1 . H
  O19 0.3720(4) 0.0506(4) 0.4268(4) 0.0256(13) Uani d D 1 . O
  H19A 0.370(7)  0.054(6)  0.374(2)  0.038 Uiso d D 1 . H
  H19B 0.393(7)  -0.012(3)  0.443(5)  0.038 Uiso d D 1 . H
  O20 0.8581(5) 0.3241(5) 0.2300(5) 0.043(2) Uani d D 1 . O
  H20A 0.874(7)  0.270(5)  0.207(6)  0.064 Uiso d D 1 . H
  H20B 0.910(5)  0.366(6)  0.242(7)  0.064 Uiso d D 1 . H
  N1 1.1439(5) 0.2246(5) 0.4281(4) 0.0214(15) Uani d U 1 . N
  C1 1.1018(8) 0.1153(6) 0.4270(6) 0.037(2) Uani d U 1 . C
  H1A 1.094(4)  0.1014(18) 0.4820(16) 0.056 Uiso calc R 1 . H
  H1B 1.150(2)  0.0637(7) 0.419(4)  0.056 Uiso calc R 1 . H
  H1C 1.034(2)  0.1093(15) 0.379(2)  0.056 Uiso calc R 1 . H
  C2 1.0650(7) 0.3033(7) 0.4311(6) 0.037(2) Uani d U 1 . C
  H2A 1.047(3)  0.290(3)  0.482(2)  0.055 Uiso calc R 1 . H
  H2B 1.0025(17) 0.297(3)  0.3786(18) 0.055 Uiso calc R 1 . H
  H2C 1.0935(17) 0.3748(7) 0.435(4)  0.055 Uiso calc R 1 . H
  C3 1.2384(8) 0.2383(8) 0.5070(6) 0.050(3) Uani d U 1 . C
  H3A 1.2211(13) 0.227(5)  0.5584(6) 0.075 Uiso calc R 1 . H
  H3B 1.265(3)  0.3102(18) 0.508(2)  0.075 Uiso calc R 1 . H
  H3C 1.2912(19) 0.187(4)  0.506(2)  0.075 Uiso calc R 1 . H
  C4 1.1688(7) 0.2444(7) 0.3495(6) 0.033(2) Uani d U 1 . C
  H4A 1.192(4)  0.3176(14) 0.3500(18) 0.049 Uiso calc R 1 . H
  H4B 1.1067(13) 0.232(4)  0.2976(6) 0.049 Uiso calc R 1 . H
  H4C 1.224(3)  0.196(3)  0.3493(18) 0.049 Uiso calc R 1 . H
  N2 0.7016(5) 0.1841(5) 0.3746(4) 0.0228(15) Uani d U 1 . N
  C5 0.6768(9) 0.0990(8) 0.4264(6) 0.054(3) Uani d U 1 . C
  H5A 0.722(4)  0.107(3)  0.4875(9) 0.081 Uiso calc R 1 . H
  H5B 0.688(5)  0.0298(8) 0.405(3)  0.081 Uiso calc R 1 . H
  H5C 0.6041(17) 0.105(3)  0.421(4)  0.081 Uiso calc R 1 . H
  C6 0.6378(7) 0.1669(8) 0.2821(6) 0.040(2) Uani d U 1 . C
  H6A 0.5641(7) 0.174(5)  0.2731(9) 0.060 Uiso calc R 1 . H
  H6B 0.651(3)  0.0958(19) 0.2650(11) 0.060 Uiso calc R 1 . H
  H6C 0.656(3)  0.220(3)  0.2469(6) 0.060 Uiso calc R 1 . H
  C7 0.8144(7) 0.1806(9) 0.3889(7) 0.051(3) Uani d U 1 . C
  H7A 0.8556(7) 0.190(5)  0.4506(9) 0.076 Uiso calc R 1 . H
  H7B 0.8306(12) 0.237(3)  0.356(3)  0.076 Uiso calc R 1 . H
  H7C 0.8311(12) 0.112(2)  0.370(4)  0.076 Uiso calc R 1 . H
  C8 0.6790(10) 0.2878(7) 0.4042(8) 0.058(3) Uani d U 1 . C
  H8A 0.734(3)  0.306(3)  0.459(2)  0.087 Uiso calc R 1 . H
  H8B 0.612(3)  0.2846(18) 0.412(4)  0.087 Uiso calc R 1 . H
  H8C 0.676(6)  0.3417(12) 0.361(2)  0.087 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
  Ge1 0.0146(4) 0.0134(4) 0.0106(4) -0.0010(3) 0.0037(3) 0.0011(3)
  Ge2 0.0137(4) 0.0121(4) 0.0153(5) 0.0006(3) 0.0046(4) 0.0021(3)
  Ge3 0.0111(4) 0.0119(4) 0.0125(4) 0.0006(3) 0.0021(3) 0.0005(3)
  Ge4 0.0135(4) 0.0100(4) 0.0113(4) 0.0005(3) 0.0013(3) 0.0013(3)
  Ge5 0.0109(6) 0.0104(5) 0.0103(6) 0.0009(4) 0.0018(5) 0.0020(5)
  O1 0.021(3) 0.027(3) 0.023(3) -0.002(2) 0.012(3) 0.000(2)
  O2 0.014(3) 0.016(2) 0.006(3) 0.001(2) 0.004(2) 0.004(2)
  O3 0.016(3) 0.017(3) 0.013(3) -0.004(2) 0.008(2) -0.002(2)
  O4 0.020(3) 0.023(3) 0.010(3) -0.005(2) 0.005(2) -0.002(2)
  O5 0.029(3) 0.015(3) 0.004(3) -0.004(2) 0.001(3) -0.001(2)
  O6 0.019(3) 0.017(3) 0.013(3) 0.005(2) 0.004(2) 0.001(2)
  O7 0.005(3) 0.020(3) 0.023(3) -0.001(2) 0.001(2) -0.002(2)
  O8 0.012(3) 0.030(3) 0.017(3) 0.000(2) 0.003(2) 0.004(3)
  O9 0.012(3) 0.009(2) 0.019(3) 0.002(2) 0.001(2) 0.000(2)
  O10 0.028(3) 0.006(2) 0.023(3) 0.003(2) 0.008(3) 0.005(2)
  O11 0.015(3) 0.012(2) 0.006(3) 0.000(2) 0.005(2) 0.003(2)
  O12 0.020(3) 0.012(2) 0.016(3) 0.000(2) 0.005(2) 0.001(2)
  O13 0.012(3) 0.015(3) 0.008(3) 0.004(2) 0.000(2) 0.000(2)
  O14 0.030(4) 0.054(4) 0.033(4) 0.006(3) 0.005(3) 0.000(3)
  O15 0.040(4) 0.046(4) 0.047(5) 0.000(3) 0.024(4) -0.016(3)
  O16 0.034(4) 0.055(4) 0.029(4) 0.003(3) 0.012(3) -0.015(3)
  O17 0.036(4) 0.037(4) 0.052(5) -0.003(3) 0.016(3) -0.010(3)
  O18 0.032(4) 0.051(4) 0.049(4) -0.001(3) 0.029(4) -0.005(4)
  O19 0.029(3) 0.019(3) 0.017(3) 0.004(3) -0.004(3) -0.002(2)
  O20 0.039(4) 0.048(4) 0.041(4) 0.011(3) 0.015(4) -0.013(3)
  N1 0.024(4) 0.020(3) 0.017(4) 0.001(3) 0.004(3) 0.001(3)
  C1 0.053(6) 0.028(4) 0.032(6) -0.015(4) 0.018(5) -0.001(4)
  C2 0.037(5) 0.034(5) 0.047(6) 0.010(4) 0.027(5) 0.002(4)
  C3 0.042(6) 0.055(6) 0.033(5) -0.007(5) -0.009(4) -0.004(5)
  C4 0.039(6) 0.036(5) 0.029(5) 0.004(4) 0.019(4) 0.005(4)
  N2 0.024(4) 0.022(3) 0.020(4) 0.000(3) 0.006(3) -0.002(3)
  C5 0.087(9) 0.049(6) 0.030(6) -0.023(6) 0.026(6) 0.010(5)
  C6 0.032(5) 0.060(6) 0.025(5) -0.019(5) 0.008(4) 0.009(4)
  C7 0.028(5) 0.074(8) 0.046(7) -0.002(5) 0.010(5) -0.019(6)
  C8 0.085(9) 0.034(5) 0.072(8) 0.013(5) 0.048(7) -0.001(5)
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
  Ge1 O2 . 1.728(5) yes
  Ge1 O3 . 1.746(5) yes
  Ge1 O1 . 1.766(5) yes
  Ge1 O12 . 1.768(5) yes
  Ge2 O5 . 1.749(5) yes
  Ge2 O6 . 1.762(5) yes
  Ge2 O3 . 1.767(5) yes
  Ge2 O4 . 1.784(5) yes
  Ge2 O13 . 2.317(5) yes
  Ge3 O8 . 1.767(6) yes
  Ge3 O6 . 1.797(5) yes
  Ge3 O9 . 1.810(4) yes
  Ge3 O7 . 1.823(5) yes
  Ge3 O13 . 1.946(5) yes
  Ge4 O11 . 1.727(4) yes
  Ge4 O9 . 1.755(5) yes
  Ge4 O10 . 1.769(5) yes
  Ge4 O12 . 1.774(5) yes
  Ge5 O13 . 1.879(5) yes
  Ge5 O13 3_666 1.879(5) yes
  Ge5 O11 . 1.905(4) yes
  Ge5 O11 3_666 1.905(4) yes
  Ge5 O2 . 1.913(5) yes
  Ge5 O2 3_666 1.913(5) yes
  N1 C3 . 1.481(11) no
  N1 C4 . 1.491(10) no
  N1 C2 . 1.494(10) no
  N1 C1 . 1.499(10) no
  N2 C8 . 1.474(10) no
  N2 C6 . 1.481(11) no
  N2 C7 . 1.494(11) no
  N2 C5 . 1.495(10) no
_cod_database_code 2008331