#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$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
loop_
_publ_author_name
'Denk, Michael K.'
'Khan, Maryam'
'Lough, Alan J.'
'Shuchi, Kumra'
_publ_section_title
;
Redetermination of the Germanium Dichloride
Complex with 1,4-Dioxane at 173 K
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1830
_journal_page_last               1832
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          'GeCl2 [C4 H8 O2 ]'
_chemical_formula_moiety         'C4 H8 O2, Cl2 Ge'
_chemical_formula_sum            'C4 H8 Cl2 Ge O2'
_chemical_formula_weight         231.59
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 97.129(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5811(6)
_cell_length_b                   11.6974(8)
_cell_length_c                   8.7800(6)
_cell_measurement_temperature    173(2)
_cell_volume                     772.58(10)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.991
_refine_ls_R_factor_obs          0.0216
_refine_ls_wR_factor_obs         0.0527
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (6
times).

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2007920
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'
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_
_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_
_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