#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008547.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_2008547
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  869
_journal_page_last  871
_publ_section_title
;
Dichlorobis(2-hydroxymethyl-1-methylimidazole-N^3^)zinc(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Yang, Shi-Ping'
  'Long, La-Sheng'
  'Chen, Xiao-Ming'
  'Ji, Liang-Nian'
_chemical_formula_moiety  '[Zn Cl2 (C5 H8 N2 O)2]'
_chemical_formula_sum  'C10 H16 Cl2 N4 O2 Zn'
_chemical_formula_iupac  '[Zn Cl2 (C5 H8 N2 O)2]'
_chemical_formula_weight  360.54
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  7.281(2)
_cell_length_b  16.084(7)
_cell_length_c  12.849(6)
_cell_angle_alpha  90
_cell_angle_beta  100.51(2)
_cell_angle_gamma  90
_cell_volume  1479.5(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.619
_diffrn_ambient_temperature  293(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
  Zn1  .19749(10)  .86759(4)  .80310(6)  .0542(3) Uani d . 1 . . Zn
  Cl1  -.0056(3)  .76202(11)  .79958(18)  .0848(6) Uani d . 1 . . Cl
  Cl2  .4597(3)  .85371(12)  .92223(14)  .0771(5) Uani d . 1 . . Cl
  N1  .0567(6)  .9677(3)  .8369(4)  .0484(11) Uani d . 1 . . N
  N2  -.0163(8) 1.0931(3)  .8763(4)  .0621(14) Uani d . 1 . . N
  N3  .2753(6)  .8794(3)  .6620(4)  .0517(12) Uani d . 1 . . N
  N4  .2841(7)  .8896(3)  .4951(4)  .0563(13) Uani d . 1 . . N
  O1  .2509(8) 1.1120(4)  .7154(4)  .105(2) Uani d . 1 . . O
  H1  .3456 1.1628  .7107  .080 Uiso d R 1 . . H
  O2  -.1249(9)  .9302(5)  .4943(7)  .138(3) Uani d . 1 . . O
  H2  -.0842  .9609  .4304  .080 Uiso d R 1 . . H
  C1  -.1138(8)  .9665(4)  .8678(5)  .0560(15) Uani d . 1 . . C
  H1A  -.1879  .9173  .8694  .080 Uiso d R 1 . . H
  C2  -.1603(9) 1.0434(5)  .8908(5)  .0662(18) Uani d . 1 . . C
  H2A  -.2730 1.0611  .9131  .080 Uiso d R 1 . . H
  C3  .1116(8) 1.0462(4)  .8439(4)  .0519(14) Uani d . 1 . . C
  C4  .2886(9) 1.0761(4)  .8163(5)  .0666(18) Uani d . 1 . . C
  H4A  .3493 1.1152  .8677  .080 Uiso d R 1 . . H
  H4B  .3696 1.0292  .8141  .080 Uiso d R 1 . . H
  C5  -.0058(12) 1.1824(5)  .8942(7)  .093(3) Uani d . 1 . . C
  H5A  .1108 1.2027  .8796  .080 Uiso d R 1 . . H
  H5B  -.1071 1.2092  .8481  .080 Uiso d R 1 . . H
  H5C  -.0137 1.1943  .9665  .080 Uiso d R 1 . . H
  C6  .4564(9)  .8928(4)  .6500(5)  .0615(16) Uani d . 1 . . C
  H6A  .5610  .8958  .7074  .080 Uiso d R 1 . . H
  C7  .4589(9)  .8994(5)  .5475(6)  .0689(18) Uani d . 1 . . C
  H7A  .5639  .9095  .5136  .080 Uiso d R 1 . . H
  C8  .2218(11)  .8939(5)  .3798(5)  .084(2) Uani d . 1 . . C
  H8A  .0893  .8850  .3622  .080 Uiso d R 1 . . H
  H8B  .2513  .9479  .3556  .080 Uiso d R 1 . . H
  H8C  .2850  .8521  .3463  .080 Uiso d R 1 . . H
  C9  .1745(8)  .8770(4)  .5669(5)  .0528(14) Uani d . 1 . . C
  C10  -.0302(9)  .8626(4)  .5391(6)  .0676(18) Uani d . 1 . . C
  H10A  -.0759  .8575  .6043  .080 Uiso d R 1 . . H
  H10B  -.0615  .8126  .4990  .080 Uiso d 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
  Zn1  .0554(4)  .0528(4)  .0567(4)  -.0027(3)  .0165(3)  -.0028(3)
  Cl1  .0844(13)  .0579(10)  .1219(17)  -.0157(9)  .0447(12)  -.0116(10)
  Cl2  .0685(11)  .0930(13)  .0666(11)  .0080(10)  .0039(8)  .0143(9)
  N1  .047(3)  .049(3)  .048(3)  .002(2)  .007(2)  -.002(2)
  N2  .074(4)  .055(3)  .053(3)  .014(3)  -.001(3)  -.006(2)
  N3  .045(3)  .060(3)  .052(3)  -.004(2)  .013(2)  -.007(2)
  N4  .049(3)  .065(3)  .056(3)  .011(2)  .016(2)  -.003(2)
  O1  .096(4)  .134(5)  .080(4)  -.054(4)  .001(3)  .026(3)
  O2  .078(4)  .127(6)  .206(8)  .008(4)  .017(5)  -.015(5)
  C1  .053(4)  .067(4)  .047(3)  -.003(3)  .007(3)  -.001(3)
  C2  .056(4)  .091(5)  .051(4)  .013(4)  .009(3)  -.005(3)
  C3  .057(4)  .054(3)  .041(3)  .000(3)  -.002(3)  -.001(3)
  C4  .066(4)  .068(4)  .062(4)  -.020(3)  .002(3)  .005(3)
  C5  .115(7)  .068(5)  .092(6)  .014(5)  .009(5)  -.021(4)
  C6  .046(3)  .077(4)  .061(4)  -.007(3)  .009(3)  .004(3)
  C7  .047(4)  .090(5)  .074(5)  .008(3)  .021(3)  .012(4)
  C8  .084(5)  .122(6)  .049(4)  .037(5)  .016(4)  .003(4)
  C9  .048(3)  .054(3)  .058(4)  .004(3)  .013(3)  -.009(3)
  C10  .046(4)  .071(4)  .083(5)  .002(3)  .005(3)  .001(4)
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
  Zn1 N1 . 1.998(5) yes
  Zn1 N3 . 2.005(5) yes
  Zn1 Cl2 . 2.230(2) yes
  Zn1 Cl1 . 2.247(2) yes
  N1 C3 . 1.323(7) ?
  N1 C1 . 1.371(7) ?
  N2 C3 . 1.323(8) ?
  N2 C2 . 1.358(9) ?
  N2 C5 . 1.454(9) ?
  N3 C9 . 1.306(8) ?
  N3 C6 . 1.372(7) ?
  N4 C7 . 1.336(8) ?
  N4 C9 . 1.341(7) ?
  N4 C8 . 1.470(8) ?
  O1 C4 . 1.401(8) ?
  O2 C10 . 1.358(9) ?
  C1 C2 . 1.330(9) ?
  C3 C4 . 1.478(9) ?
  C6 C7 . 1.325(9) ?
  C9 C10 . 1.486(8) ?
_cod_database_code 2008547