#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/8/8000059.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_8000059
_journal_name_full             'Chemistry Letters'
_journal_year                  2005
_journal_volume                34
_journal_page_first            690
_publ_section_title
;
 Synthesis and Structure of a Germylene Bearing a
 1,8-Dimethoxyanthracene Ligand
;
loop_
_publ_author_name
 'Makoto Yamashita'
 'Hiromi Murakami'
 'Toshifumi Unrin-in'
 'Atsushi Kawachi'
 'Kin-ya Akiba'
 'Yohsuke Yamamoto'
_chemical_formula_sum 'C16 H13 Cl Ge O2'
_cell_measurement_temperature  150(2)
_diffrn_ambient_temperature    150(2)
_cell_length_a       14.8670(10)
_cell_length_b       10.5890(10)
_cell_length_c       9.0960(6)
_cell_angle_alpha    90.00
_cell_angle_beta     91.013(7)
_cell_angle_gamma    90.00
_cell_volume          1431.73
_symmetry_space_group_name_H-M    'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
Ge1 1 0.52800(5) 0.13126(8) 0.81860(8) 1 0.0617(3) Uani d .
O1 1 0.6372(3) -0.0313(5) 0.7880(5) 1 0.0661(14) Uani d .
O2 1 0.4438(3) 0.2991(5) 0.7159(6) 1 0.0677(14) Uani d .
C1 1 0.6638(5) -0.0430(7) 0.6434(8) 1 0.0580(18) Uani d .
C2 1 0.7231(5) -0.1288(8) 0.5922(9) 1 0.066(2) Uani d .
H2A 1 0.7512 -0.1878 0.6569 1 0.080 Uiso calc R
C3 1 0.7423(5) -0.1291(8) 0.4416(9) 1 0.068(2) Uani d .
H3A 1 0.7833 -0.1898 0.4050 1 0.081 Uiso calc R
C4 1 0.7039(5) -0.0451(8) 0.3471(8) 1 0.064(2) Uani d .
H4A 1 0.7188 -0.0477 0.2460 1 0.077 Uiso calc R
C5 1 0.4923(6) 0.3150(9) 0.2677(9) 1 0.072(2) Uani d .
H5A 1 0.5043 0.3183 0.1656 1 0.086 Uiso calc R
C6 1 0.4328(6) 0.3962(8) 0.3258(10) 1 0.076(2) Uani d .
H6A 1 0.4034 0.4555 0.2630 1 0.092 Uiso calc R
C7 1 0.4128(5) 0.3960(8) 0.4764(10) 1 0.072(2) Uani d .
H7A 1 0.3699 0.4534 0.5146 1 0.086 Uiso calc R
C8 1 0.4558(5) 0.3124(8) 0.5661(9) 1 0.0630(19) Uani d .
C9 1 0.5600(4) 0.1354(7) 0.6069(7) 1 0.0508(16) Uani d .
C10 1 0.5989(5) 0.1351(7) 0.3051(8) 1 0.0584(18) Uani d .
H10A 1 0.6118 0.1350 0.2032 1 0.070 Uiso calc R
C11 1 0.6205(4) 0.0480(7) 0.5486(7) 1 0.0502(16) Uani d .
C12 1 0.6416(4) 0.0470(7) 0.3969(8) 1 0.0551(17) Uani d .
C13 1 0.5378(5) 0.2238(7) 0.3589(8) 1 0.0571(18) Uani d .
C14 1 0.5182(4) 0.2222(7) 0.5105(7) 1 0.0524(17) Uani d .
C15 1 0.6824(6) -0.1058(9) 0.8990(9) 1 0.077(2) Uani d .
H15A 1 0.6766 -0.1956 0.8744 1 0.116 Uiso calc R
H15B 1 0.6552 -0.0899 0.9946 1 0.116 Uiso calc R
H15C 1 0.7462 -0.0827 0.9037 1 0.116 Uiso calc R
C16 1 0.3785(6) 0.3776(8) 0.7872(11) 1 0.082(3) Uani d .
H16A 1 0.3917 0.4666 0.7674 1 0.124 Uiso calc R
H16B 1 0.3813 0.3626 0.8935 1 0.124 Uiso calc R
H16C 1 0.3182 0.3571 0.7493 1 0.124 Uiso calc R
Cl1 1 0.63924(14) 0.2683(2) 0.8996(2) 1 0.0802(7) Uani d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ge1 0.0629(6) 0.0741(6) 0.0483(5) 0.0013(4) 0.0051(3) -0.0082(4)
O1 0.073(3) 0.072(4) 0.053(3) 0.009(3) -0.002(2) 0.012(3)
O2 0.068(3) 0.073(4) 0.061(3) -0.001(3) 0.002(2) 0.009(3)
C1 0.058(4) 0.059(5) 0.057(4) 0.003(4) -0.004(3) -0.006(3)
C2 0.056(4) 0.067(5) 0.076(5) -0.007(4) -0.003(4) 0.003(4)
C3 0.058(5) 0.071(6) 0.074(5) -0.017(4) 0.007(4) 0.005(4)
C4 0.064(5) 0.075(6) 0.054(4) -0.015(4) 0.007(3) -0.008(4)
C5 0.077(5) 0.081(6) 0.056(5) 0.010(4) -0.008(4) -0.008(5)
C6 0.084(6) 0.070(6) 0.074(6) 0.020(5) -0.021(5) 0.003(4)
C7 0.067(5) 0.069(6) 0.079(6) 0.005(4) -0.012(4) 0.012(4)
C8 0.059(4) 0.063(5) 0.067(5) 0.001(4) -0.005(3) -0.002(4)
C9 0.049(4) 0.058(4) 0.045(4) -0.003(3) -0.005(3) -0.010(3)
C10 0.060(4) 0.071(5) 0.044(4) -0.001(4) -0.001(3) -0.013(4)
C11 0.047(4) 0.059(5) 0.045(4) -0.004(3) 0.000(3) -0.006(3)
C12 0.053(4) 0.060(5) 0.052(4) -0.003(3) 0.003(3) -0.010(3)
C13 0.062(4) 0.058(5) 0.051(4) 0.006(3) -0.008(3) -0.007(3)
C14 0.053(4) 0.058(5) 0.046(4) 0.006(3) -0.007(3) -0.005(3)
C15 0.079(6) 0.088(7) 0.064(5) 0.017(5) -0.011(4) 0.009(4)
C16 0.077(6) 0.079(6) 0.093(7) -0.006(5) 0.022(4) 0.018(4)
Cl1 0.0833(14) 0.1028(18) 0.0542(11) -0.0088(11) -0.0035(9) -0.0283(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ge1 C9 1.992(7)
Ge1 Cl1 2.311(2)
Ge1 O2 2.357(5)
Ge1 O1 2.386(5)
O1 C1 1.386(8)
O1 C15 1.439(9)
O2 C8 1.384(9)
O2 C16 1.441(9)
C1 C2 1.354(10)
C1 C11 1.438(10)
C2 C3 1.404(11)
C2 H2A 0.9500
C3 C4 1.356(11)
C3 H3A 0.9500
C4 C12 1.424(10)
C4 H4A 0.9500
C5 C6 1.348(12)
C5 C13 1.435(11)
C5 H5A 0.9500
C6 C7 1.407(12)
C6 H6A 0.9500
C7 C8 1.356(11)
C7 H7A 0.9500
C8 C14 1.430(11)
C9 C11 1.401(10)
C9 C14 1.408(9)
C10 C12 1.397(10)
C10 C13 1.401(10)
C10 H10A 0.9500
C11 C12 1.421(9)
C13 C14 1.414(9)
C15 H15A 0.9800
C15 H15B 0.9800
C15 H15C 0.9800
C16 H16A 0.9800
C16 H16B 0.9800
C16 H16C 0.9800