#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011553.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_2011553
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 (C6 H7 N)2]'
_chemical_formula_moiety         'C12 H14 Br4 Ge N2'
_chemical_formula_sum            'C12 H14 Br4 Ge N2'
_chemical_formula_weight         578.48
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2'
_symmetry_space_group_name_H-M   'P m n a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3600(10)
_cell_length_b                   8.3600(10)
_cell_length_c                   13.5610(10)
_cell_measurement_temperature    173(2)
_cell_volume                     834.40(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    2.302
_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               2011553
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x, -y, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x-1/2, -y, z-1/2'
'-x, y, 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
Br1 .73632(5) .16531(4) .42513(3) .03106(13) Uani d . 1 . . Br
Ge1 .5000 .0000 .5000 .01701(16) Uani d S 1 . . Ge
N1 .5000 .1469(4) .6241(3) .0178(8) Uani d S 1 . . N
C2 .5000 .3075(5) .6141(3) .0222(10) Uani d S 1 . . C
H2 .5000 .3522 .5497 .027 Uiso calc SR 1 . . H
C3 .5000 .4082(6) .6938(4) .0255(11) Uani d S 1 . . C
H3 .5000 .5208 .6840 .031 Uiso calc SR 1 . . H
C4 .5000 .3459(6) .7891(3) .0223(10) Uani d S 1 . . C
C41 .5000 .4520(6) .8782(3) .0292(11) Uani d S 1 . . C
H41A .5000 .5639 .8596 .044 Uiso d SPR .50 A 1 H
H41B .3975 .4196 .9183 .044 Uiso d PR .50 A 1 H
H41C .5000 .3852 .9367 .044 Uiso d SPR .50 A 2 H
H41D .3929 .5195 .8757 .044 Uiso d PR .50 A 2 H
C5 .5000 .1803(6) .7984(3) .0240(10) Uani d S 1 . . C
H5 .5000 .1328 .8620 .029 Uiso calc SR 1 . . H
C6 .5000 .0850(6) .7158(3) .0221(10) Uani d S 1 . . C
H6 .5000 -.0279 .7237 .027 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
Br1 .0313(2) .02804(19) .0338(2) -.01124(16) .00933(15) -.00716(16)
Ge1 .0182(3) .0142(3) .0186(3) .000 .000 -.0030(3)
N1 .0200(18) .0126(18) .0208(18) .000 .000 -.0046(15)
C2 .027(2) .018(2) .022(2) .000 .000 .0002(19)
C3 .030(3) .013(2) .034(3) .000 .000 -.004(2)
C4 .017(2) .024(2) .025(2) .000 .000 -.009(2)
C41 .037(3) .025(3) .026(3) .000 .000 -.010(2)
C5 .030(2) .021(2) .021(2) .000 .000 -.002(2)
C6 .030(2) .015(2) .021(2) .000 .000 -.0016(19)
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
Br1 Ge1 . 2.4425(4) ?
Ge1 N1 . 2.083(3) ?
Ge1 N1 5_656 2.083(3) ?
Ge1 Br1 5_656 2.4425(4) ?
Ge1 Br1 4_556 2.4425(4) ?
Ge1 Br1 8_655 2.4425(4) ?
N1 C6 . 1.347(6) ?
N1 C2 . 1.350(5) ?
C2 C3 . 1.369(6) ?
C2 H2 . .9500 ?
C3 C4 . 1.394(7) ?
C3 H3 . .9500 ?
C4 C5 . 1.391(6) ?
C4 C41 . 1.498(6) ?
C41 H41A . .9693 ?
C41 H41B . .9693 ?
C41 H41C . .9699 ?
C41 H41D . .9701 ?
C5 C6 . 1.374(6) ?
C5 H5 . .9500 ?
C6 H6 . .9500 ?