#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011554.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_2011554
loop_
_publ_author_name
'Bolte, Michael'
'Hensen, Karl'
'Faber, Alexander'
_publ_section_title
;
Complexes of germanium bromides with 4-picoline and 3,4-lutidine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e499
_journal_page_last               e500
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Ge Br4 (C7 H9 N)2]'
_chemical_formula_moiety         'C14 H18 Br4 Ge N2'
_chemical_formula_sum            'C14 H18 Br4 Ge N2'
_chemical_formula_weight         606.53
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4770(10)
_cell_length_b                   17.942(5)
_cell_length_c                   13.194(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1770.0(7)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.276
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011554
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'
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 .5000 .5000 .5000 .0149(2) Uani d S 1 . . Ge
Br1 .73194(6) .42244(2) .42398(3) .02444(15) Uani d . 1 . . Br
N1 .5000 .4321(3) .6297(4) .0165(10) Uani d S 1 . . N
C2 .5000 .3577(3) .6207(5) .0183(13) Uani d S 1 . . C
H2 .5000 .3369 .5544 .022 Uiso calc SR 1 . . H
C3 .5000 .3095(3) .7025(4) .0172(12) Uani d S 1 . . C
C31 .5000 .2267(3) .6870(5) .0267(15) Uani d S 1 . . C
H31A .5000 .2152 .6144 .040 Uiso d SR 1 . . H
H31B .3932 .2051 .7185 .040 Uiso d R 1 . . H
C4 .5000 .3412(3) .8010(5) .0180(13) Uani d S 1 . . C
C41 .5000 .2930(4) .8943(5) .0243(14) Uani d S 1 . . C
H41A .5000 .3245 .9550 .036 Uiso d SR 1 . . H
H41B .3933 .2613 .8941 .036 Uiso d R 1 . . H
C5 .5000 .4181(3) .8085(5) .0219(13) Uani d S 1 . . C
H5 .5000 .4407 .8737 .026 Uiso calc SR 1 . . H
C6 .5000 .4626(3) .7236(5) .0239(14) Uani d S 1 . . C
H6 .5000 .5153 .7309 .029 Uiso calc SR 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 .0177(4) .0132(4) .0137(4) .000 .000 .0004(4)
Br1 .0261(2) .0223(2) .0249(2) .00582(19) .00608(19) .00143(19)
N1 .018(2) .019(3) .013(3) .000 .000 .000(2)
C2 .024(3) .015(3) .015(3) .000 .000 -.008(2)
C3 .019(3) .018(3) .015(3) .000 .000 -.002(3)
C31 .047(4) .018(3) .015(3) .000 .000 .000(3)
C4 .017(3) .020(3) .017(3) .000 .000 .005(3)
C41 .035(4) .020(3) .018(3) .000 .000 .001(3)
C5 .030(3) .021(3) .015(3) .000 .000 -.007(3)
C6 .034(4) .015(3) .023(4) .000 .000 .000(3)
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 N1 . 2.101(5) ?
Ge1 N1 9_666 2.101(5) ?
Ge1 Br1 4_566 2.4392(5) ?
Ge1 Br1 9_666 2.4392(5) ?
Ge1 Br1 . 2.4392(5) ?
Ge1 Br1 12_655 2.4392(5) ?
N1 C2 . 1.341(7) ?
N1 C6 . 1.354(8) ?
C2 C3 . 1.383(8) ?
C2 H2 . .9500 ?
C3 C4 . 1.419(8) ?
C3 C31 . 1.501(8) ?
C31 H31A . .9800 ?
C31 H31B . .9800 ?
C4 C5 . 1.384(8) ?
C4 C41 . 1.504(8) ?
C41 H41A . .9799 ?
C41 H41B . .9801 ?
C5 C6 . 1.376(9) ?
C5 H5 . .9500 ?
C6 H6 . .9500 ?