#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014669.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_2014669
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m51
_journal_page_last  m54
_publ_section_title
;
3,3-Dimethyl-3-germylpropionic acid derivatives
;
loop_
_publ_author_name
  'Parvez, Masood'
  'Khosa, Kaleem M.'
  'Mazhar, Muhammad'
  'Ali, Saqib'
  'Sohail, Manzar'
_chemical_name_common  '3,3-dimethyl-3-(trichlorogermyl)propionic acid'
_chemical_formula_moiety  'C5 H9 Cl3 Ge O2'
_chemical_formula_sum  'C5 H9 Cl3 Ge O2'
_chemical_formula_iupac  '[Ge (C5 H9 O2) Cl3]'
_chemical_formula_weight  280.06
_chemical_melting_point  .351E-305
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  15.526(4)
_cell_length_b  11.521(4)
_cell_length_c  11.828(6)
_cell_angle_alpha  90.00
_cell_angle_beta  98.423(15)
_cell_angle_gamma  90.00
_cell_volume  2092.9(14)
_cell_formula_units_Z  8
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.778
_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_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
  Ge1 0.08846(2) 0.33115(3) 0.63993(3) 0.02912(10) Uani d . 1 . . Ge
  Cl1 -0.04901(5) 0.30496(8) 0.59573(8) 0.0518(2) Uani d . 1 . . Cl
  Cl2 0.13806(5) 0.15776(6) 0.66369(7) 0.0395(2) Uani d . 1 . . Cl
  Cl3 0.12262(5) 0.39513(7) 0.48295(7) 0.0434(2) Uani d . 1 . . Cl
  O1 0.27348(12) 0.37351(19) 0.69626(18) 0.0360(5) Uani d . 1 . . O
  O2 0.34530(13) 0.3554(2) 0.87359(17) 0.0392(5) Uani d . 1 . . O
  H2 0.3889 0.3550 0.8391 0.059 Uiso calc R 1 . . H
  C1 0.27483(19) 0.3726(2) 0.8002(3) 0.0302(7) Uani d . 1 . . C
  C2 0.19506(19) 0.3873(3) 0.8552(3) 0.0367(8) Uani d . 1 . . C
  H2A 0.2084 0.4424 0.9197 0.044 Uiso calc R 1 . . H
  H2B 0.1809 0.3116 0.8876 0.044 Uiso calc R 1 . . H
  C3 0.11390(18) 0.4313(3) 0.7766(2) 0.0333(7) Uani d . 1 . . C
  C4 0.1259(2) 0.5556(3) 0.7351(3) 0.0504(10) Uani d . 1 . . C
  H4A 0.0742 0.5789 0.6822 0.076 Uiso calc R 1 . . H
  H4B 0.1772 0.5590 0.6959 0.076 Uiso calc R 1 . . H
  H4C 0.1338 0.6084 0.8008 0.076 Uiso calc R 1 . . H
  C5 0.0361(2) 0.4243(4) 0.8420(3) 0.0520(10) Uani d . 1 . . C
  H5A 0.0482 0.4699 0.9125 0.078 Uiso calc R 1 . . H
  H5B 0.0259 0.3431 0.8611 0.078 Uiso calc R 1 . . H
  H5C -0.0158 0.4552 0.7944 0.078 Uiso calc R 1 . . H
  Ge2 0.66060(2) 0.34054(3) 0.83457(3) 0.03169(11) Uani d . 1 . . Ge
  Cl4 0.79756(6) 0.34223(9) 0.89944(9) 0.0578(3) Uani d . 1 . . Cl
  Cl5 0.63167(6) 0.15935(7) 0.81354(7) 0.0415(2) Uani d . 1 . . Cl
  Cl6 0.60825(6) 0.40656(8) 0.97867(7) 0.0505(2) Uani d . 1 . . Cl
  O3 0.48214(13) 0.35157(19) 0.76144(17) 0.0385(5) Uani d . 1 . . O
  O4 0.41019(12) 0.3788(2) 0.58617(17) 0.0369(5) Uani d . 1 . . O
  H4 0.3669 0.3802 0.6213 0.055 Uiso calc R 1 . . H
  C6 0.48130(19) 0.3694(3) 0.6595(3) 0.0320(7) Uani d . 1 . . C
  C7 0.56345(18) 0.3789(3) 0.6088(2) 0.0310(7) Uani d . 1 . . C
  H7A 0.5526 0.4288 0.5401 0.037 Uiso calc R 1 . . H
  H7B 0.5795 0.3008 0.5839 0.037 Uiso calc R 1 . . H
  C8 0.64081(18) 0.4291(3) 0.6905(2) 0.0298(7) Uani d . 1 . . C
  C9 0.6242(2) 0.5563(3) 0.7205(3) 0.0415(8) Uani d . 1 . . C
  H9A 0.6724 0.5845 0.7765 0.062 Uiso calc R 1 . . H
  H9B 0.5697 0.5617 0.7529 0.062 Uiso calc R 1 . . H
  H9C 0.6197 0.6039 0.6511 0.062 Uiso calc R 1 . . H
  C10 0.72331(19) 0.4183(3) 0.6340(3) 0.0461(9) Uani d . 1 . . C
  H10A 0.7137 0.4559 0.5588 0.069 Uiso calc R 1 . . H
  H10B 0.7369 0.3360 0.6248 0.069 Uiso calc R 1 . . H
  H10C 0.7721 0.4560 0.6822 0.069 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 0.02675(18) 0.02630(18) 0.03443(19) -0.00131(14) 0.00490(14) 0.00387(14)
  Cl1 0.0277(4) 0.0543(6) 0.0698(6) -0.0052(4) -0.0044(4) 0.0099(5)
  Cl2 0.0433(5) 0.0274(4) 0.0466(5) 0.0028(4) 0.0025(4) 0.0027(4)
  Cl3 0.0509(5) 0.0429(5) 0.0373(5) -0.0023(4) 0.0095(4) 0.0091(4)
  O1 0.0241(11) 0.0488(14) 0.0349(13) -0.0001(10) 0.0032(9) -0.0027(10)
  O2 0.0291(12) 0.0539(15) 0.0342(12) 0.0004(11) 0.0036(10) -0.0036(11)
  C1 0.0292(17) 0.0230(15) 0.0382(19) -0.0019(13) 0.0045(14) -0.0024(14)
  C2 0.0328(17) 0.0427(19) 0.0355(18) -0.0019(16) 0.0084(14) -0.0025(15)
  C3 0.0284(16) 0.0356(18) 0.0375(18) 0.0036(14) 0.0102(14) -0.0044(14)
  C4 0.053(2) 0.0322(19) 0.065(2) 0.0050(17) 0.0041(19) -0.0073(18)
  C5 0.0352(19) 0.070(3) 0.054(2) 0.0112(19) 0.0173(17) -0.001(2)
  Ge2 0.0357(2) 0.02722(18) 0.03096(19) 0.00098(15) 0.00092(15) 0.00222(14)
  Cl4 0.0405(5) 0.0616(6) 0.0638(6) -0.0008(5) -0.0173(4) 0.0123(5)
  Cl5 0.0515(5) 0.0276(4) 0.0454(5) 0.0011(4) 0.0065(4) 0.0008(4)
  Cl6 0.0749(6) 0.0434(5) 0.0344(5) 0.0011(5) 0.0118(4) -0.0057(4)
  O3 0.0268(12) 0.0586(15) 0.0300(13) 0.0031(11) 0.0037(9) 0.0095(11)
  O4 0.0218(11) 0.0558(14) 0.0324(12) -0.0014(11) 0.0016(9) 0.0023(11)
  C6 0.0281(17) 0.0292(17) 0.0382(19) 0.0008(14) 0.0035(14) 0.0003(14)
  C7 0.0270(16) 0.0370(17) 0.0293(16) 0.0012(14) 0.0047(13) -0.0001(14)
  C8 0.0258(16) 0.0303(16) 0.0334(17) -0.0022(14) 0.0047(13) 0.0067(14)
  C9 0.046(2) 0.0306(18) 0.046(2) -0.0027(16) -0.0007(16) 0.0076(16)
  C10 0.0306(18) 0.066(2) 0.043(2) -0.0051(18) 0.0089(15) 0.0095(18)
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 C3 . 1.978(3) y
  Ge1 Cl3 . 2.1356(12) y
  Ge1 Cl1 . 2.1431(10) y
  Ge1 Cl2 . 2.1446(10) y
  O1 C1 . 1.227(4) y
  O2 C1 . 1.308(3) y
  O2 H2 . 0.8400 ?
  C1 C2 . 1.491(4) ?
  C2 C3 . 1.539(4) ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C5 . 1.530(4) ?
  C3 C4 . 1.534(5) ?
  C4 H4A . 0.9800 ?
  C4 H4B . 0.9800 ?
  C4 H4C . 0.9800 ?
  C5 H5A . 0.9800 ?
  C5 H5B . 0.9800 ?
  C5 H5C . 0.9800 ?
  Ge2 C8 . 1.971(3) y
  Ge2 Cl6 . 2.1330(12) y
  Ge2 Cl5 . 2.1422(11) y
  Ge2 Cl4 . 2.1525(10) y
  O3 C6 . 1.222(3) y
  O4 C6 . 1.305(3) y
  O4 H4 . 0.8400 ?
  C6 C7 . 1.490(4) ?
  C7 C8 . 1.540(4) ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  C8 C10 . 1.535(4) ?
  C8 C9 . 1.539(4) ?
  C9 H9A . 0.9800 ?
  C9 H9B . 0.9800 ?
  C9 H9C . 0.9800 ?
  C10 H10A . 0.9800 ?
  C10 H10B . 0.9800 ?
  C10 H10C . 0.9800 ?