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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2007920.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_2007920
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  1830
_journal_page_last  1832
_publ_section_title
;
Redetermination of the Germanium Dichloride
Complex with 1,4-Dioxane at 173 K
;
loop_
_publ_author_name
  'Denk, Michael K.'
  'Khan, Maryam'
  'Lough, Alan J.'
  'Shuchi, Kumra'
_chemical_formula_moiety  'C4 H8 O2, Cl2 Ge'
_chemical_formula_sum  'C4 H8 Cl2 Ge O2'
_chemical_formula_iupac  'GeCl2 [C4 H8 O2 ]'
_chemical_formula_weight  231.59
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  7.5811(6)
_cell_length_b  11.6974(8)
_cell_length_c  8.7800(6)
_cell_angle_alpha  90.00
_cell_angle_beta  97.129(7)
_cell_angle_gamma  90.00
_cell_volume  772.58(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.991
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs  0.0216
_refine_ls_wR_factor_obs  0.0527
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 0.02481(2) 0.25 0.01527(8) Uani d S 1 . Ge
  Cl1 0.01998(6) 0.15744(4) 0.44186(5) 0.02160(10) Uani d . 1 . Cl
  C1 0.4027(2) 0.1376(2) 0.2203(3) 0.0293(4) Uani d . 1 . C
  H1A 0.3458(2) 0.2067(2) 0.2574(3) 0.035 Uiso calc R 1 . H
  H1B 0.3876(2) 0.1397(2) 0.1067(3) 0.035 Uiso calc R 1 . H
  C2 0.4026(2) -0.0634(2) 0.2199(2) 0.0232(4) Uani d . 1 . C
  H2A 0.3881(2) -0.0651(2) 0.1063(2) 0.028 Uiso calc R 1 . H
  H2B 0.3455(2) -0.1326(2) 0.2565(2) 0.028 Uiso calc R 1 . H
  O1 0.3180(2) 0.03707(10) 0.2715(2) 0.0187(2) Uani d . 1 . O
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 0.01530(12) 0.01549(13) 0.01508(12) 0.000 0.00209(9) 0.000
  Cl1 0.0230(2) 0.0222(2) 0.0191(2) 0.00093(15) 0.0007(2) -0.00440(14)
  C1 0.0129(8) 0.0149(8) 0.0602(14) 0.0010(6) 0.0049(8) 0.0068(8)
  C2 0.0135(7) 0.0147(8) 0.0409(10) 0.0002(6) 0.0016(7) -0.0051(7)
  O1 0.0116(5) 0.0159(6) 0.0292(6) 0.0002(4) 0.0045(5) -0.0001(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 Cl1 . 2.2813(5) Y
  Ge1 Cl1 2 2.2813(5) N
  Ge1 O1 . 2.3989(12) Y
  Ge1 O1 2 2.3989(12) N
  C1 O1 . 1.439(2) Y
  C1 C1 2_655 1.503(4) Y
  C2 O1 . 1.439(2) Y
  C2 C2 2_655 1.505(3) Y