#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008267.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_2008267
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  351
_journal_page_last  353
_publ_section_title
;
Trimethylphosphonium trichlorogermanate(II)
;
loop_
_publ_author_name
  'Gabriele Kociok-K\"ohn'
  'Johannes G. Winter'
  'Alexander C. Filippou'
_chemical_name_common  'Trimethylphosphonium trichlorogermanate(II)'
_chemical_formula_moiety  'C3 H10 P 1+ Ge Cl3 -1'
_chemical_formula_sum  'C3 H10 Cl3 Ge P'
_chemical_formula_iupac  '(C3 H10 P)GeCl3'
_chemical_formula_weight  256.04
_chemical_melting_point  141\%
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y+1/2, -z'
  '-x, y+1/2, -z+1/2'
  '-x+1/2, -y, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y-1/2, z'
  'x, -y-1/2, z-1/2'
  'x-1/2, y, -z-1/2'
_cell_length_a  12.225(2)
_cell_length_b  13.290(3)
_cell_length_c  12.387(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2012.5(7)
_cell_formula_units_Z  8
_cell_measurement_temperature  180(2)
_exptl_crystal_density_diffrn  1.690
_diffrn_ambient_temperature  180(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
  Ge 0.24077(3) 0.25649(2) 0.97223(3) 0.04661(14) Uani d . 1 . . Ge
  Cl1 0.22883(6) 0.28650(6) 1.15454(6) 0.04872(19) Uani d . 1 . . Cl
  Cl2 0.24625(7) 0.42440(7) 0.92307(7) 0.0649(2) Uani d . 1 . . Cl
  Cl3 0.05503(6) 0.23630(5) 0.94598(6) 0.04864(19) Uani d . 1 . . Cl
  P 0.53625(5) 0.02725(5) 0.74875(6) 0.03528(17) Uani d . 1 . . P
  H 0.608(2) 0.073(2) 0.692(2) 0.043(7) Uiso d . 1 . . H
  C1 0.6031(3) -0.0520(3) 0.8418(3) 0.0576(8) Uani d . 1 . . C
  H1A 0.644(3) -0.011(3) 0.889(3) 0.057(10) Uiso d . 1 . . H
  H1B 0.647(4) -0.101(4) 0.802(3) 0.096(15) Uiso d . 1 . . H
  H1C 0.550(4) -0.084(3) 0.882(4) 0.088(14) Uiso d . 1 . . H
  C2 0.4529(3) -0.0429(4) 0.6592(4) 0.0667(10) Uani d . 1 . . C
  H2A 0.409(4) -0.004(3) 0.620(4) 0.090(16) Uiso d . 1 . . H
  H2B 0.407(4) -0.080(3) 0.705(3) 0.077(13) Uiso d . 1 . . H
  H2C 0.493(3) -0.092(3) 0.625(3) 0.075(11) Uiso d . 1 . . H
  C3 0.4555(3) 0.1183(3) 0.8164(3) 0.0520(7) Uani d . 1 . . C
  H3A 0.500(4) 0.155(4) 0.867(4) 0.097(14) Uiso d . 1 . . H
  H3B 0.409(3) 0.083(3) 0.851(3) 0.068(11) Uiso d . 1 . . H
  H3C 0.424(4) 0.161(4) 0.766(4) 0.097(15) 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
  Ge 0.0467(2) 0.0461(2) 0.0471(2) 0.01337(12) 0.00904(12) -0.00503(13)
  Cl1 0.0482(4) 0.0542(4) 0.0438(4) 0.0099(3) -0.0071(3) -0.0011(3)
  Cl2 0.0738(5) 0.0575(5) 0.0635(5) -0.0072(4) 0.0183(4) 0.0123(4)
  Cl3 0.0540(4) 0.0485(4) 0.0434(3) 0.0021(3) -0.0047(3) -0.0072(3)
  P 0.0364(3) 0.0348(3) 0.0346(3) 0.0006(3) 0.0015(2) -0.0035(3)
  C1 0.067(2) 0.0460(17) 0.0597(19) 0.0021(15) -0.0043(17) 0.0138(16)
  C2 0.062(2) 0.075(3) 0.063(2) -0.0066(19) -0.0052(18) -0.030(2)
  C3 0.0437(15) 0.0573(19) 0.0549(18) 0.0043(13) 0.0018(14) -0.0148(16)
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
  Ge Cl1 . 2.2978(9) yes
  Ge Cl3 . 2.3095(9) yes
  Ge Cl2 . 2.3141(10) yes
  Ge Cl3 2_557 3.9742(11) yes
  Ge Cl1 7_565 3.9791(12) yes
  Ge Cl2 6_655 4.4583(13) yes
  Cl3 P 8_557 3.6865(11) no
  P C1 . 1.763(3) yes
  P C2 . 1.771(3) yes
  P C3 . 1.772(3) yes
  P H . 1.28(3) yes
  C1 Cl3 6_655 3.649(4) no
  C1 Cl2 2_557 3.798(4) no
  C1 H1A . 0.94(4) no
  C1 H1B . 0.98(5) no
  C1 H1C . 0.92(5) no
  C2 Cl3 4_554 3.687(4) no
  C2 H2A . 0.89(5) no
  C2 H2B . 0.94(4) no
  C2 H2C . 0.92(4) no
  C3 Cl1 7_565 3.647(4) no
  C3 Cl2 6_655 3.804(4) no
  C3 Cl3 2_557 3.725(3) no
  C3 H3A . 0.96(5) no
  C3 H3B . 0.86(4) no
  C3 H3C . 0.93(5) no