#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012041.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_2012041
loop_
_publ_author_name
'Pritchard, Robin G.'
'Eaton, Nicola'
'McDonald, Stephen'
'Strickland, Phillip'
_publ_section_title
;catena-Poly[dibromozinc(II)-\m-ethylenediamine-N:N']: resolution of
 structural
anomalies resulting from the interpretation of vibrational spectra
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              672
_journal_page_last               673
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn Br2 (C2 H8 N2)]'
_chemical_formula_sum            'C2 H8 Br2 N2 Zn'
_chemical_formula_weight         285.29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2a'
_symmetry_space_group_name_H-M   'I m a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.270(4)
_cell_length_b                   7.2111(17)
_cell_length_c                   10.025(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1393.1(8)
_exptl_crystal_density_diffrn    2.721
_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               2012041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
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
Br1 0.25 .9850(3) .4662(3) .0408(8) Uani d S 1 . . Br
Br2 0.25 .4999(3) .3284(3) .0403(8) Uani d S 1 . . Br
Br3 0.54675(9) .2492(3) .9320(3) .0442(7) Uani d . 1 . . Br
Zn1 0.25 .6703(4) .5339(4) .0301(7) Uani d S 1 . . Zn
Zn2 0.5 0 .8039(4) .0334(9) Uani d S 1 . . Zn
N1 0.3308(6) .5790(16) .6502(15) .031(3) Uani d . 1 . . N
H1A 0.3685 .6485 .6328 .037 Uiso calc R 1 . . H
H1B 0.3197 .5955 .7366 .037 Uiso calc R 1 . . H
N2 0.4222(7) .1127(18) .6882(19) .039(3) Uani d . 1 . . N
H2A 0.4343 .1014 .602 .047 Uiso calc R 1 . . H
H2B 0.3834 .0454 .7005 .047 Uiso calc R 1 . . H
C1 0.3481(7) .3825(19) .6283(18) .030(3) Uani d . 1 . . C
H1C 0.3611 .366 .5356 .036 Uiso calc R 1 . . H
H1D 0.3069 .3085 .6443 .036 Uiso calc R 1 . . H
C2 0.4055(9) .311(2) .7145(17) .034(4) Uani d . 1 . . C
H2C 0.4467 .3851 .6996 .041 Uiso calc R 1 . . H
H2D 0.3923 .3247 .8074 .041 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
Br1 .0640(19) .0209(13) .0375(16) 0 0 .0007(10)
Br2 .0468(14) .0330(14) .0409(15) 0 0 -.0052(11)
Br3 .0447(9) .0316(9) .0563(13) .0034(8) -.0127(9) -.0068(8)
Zn1 .0321(13) .0228(14) .0355(15) 0 0 .0050(14)
Zn2 .0307(15) .0236(14) .046(2) .0072(11) 0 0
N1 .034(6) .019(6) .039(7) .002(5) .000(6) .000(6)
N2 .029(6) .028(7) .061(9) .006(5) -.012(7) -.008(7)
C1 .028(8) .018(6) .043(9) .001(6) -.006(7) .005(7)
C2 .037(8) .030(9) .036(11) .005(7) -.004(7) .009(7)
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 Zn1 . 2.369(4) yes
Br2 Zn1 . 2.399(5) yes
Br3 Zn2 . 2.386(3) yes
Zn1 N1 . 2.053(14) yes
Zn1 N1 3 2.053(14) ?
Zn2 N2 2_655 2.063(14) ?
Zn2 N2 . 2.063(14) yes
Zn2 Br3 2_655 2.386(3) ?
N1 C1 . 1.47(2) yes
N2 C2 . 1.49(2) yes
C1 C2 . 1.50(2) yes