#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200856.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_2200856
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  m68
_journal_page_last  m69
_publ_section_title
;
Rerefinement of
(\m-1,7,11,17-tetraoxa-2,6,12,16-tetraazacycloeicosane-
\k^4^N^1^,N^17^:N^7^,N^11^)bis[dichlorozinc(II)]
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_[local]_cod_cif_authors_sg_H-M  'I 2/a'
loop_
_publ_author_name
  'Kuksa, Vladimir A.'
  'Wardell, Solange M. S. V'
  'Lin, Paul Kong Thoo'
  'Howie, R. Alan'
_chemical_formula_moiety  'C12 H28 Cl4 N4 O4 Zn2'
_chemical_formula_sum  'C12 H28 Cl4 N4 O4 Zn2'
_chemical_formula_iupac  '[Zn2 Cl4 (C12 H28 N4 O4)]'
_chemical_formula_weight  564.92
_chemical_melting_point  '428 (dec.)'
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x+1/2, -y, z'
  'x+1/2, y+1/2, z+1/2'
  'x+1, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x-1/2, y, -z'
  '-x+1/2, -y+1/2, -z+1/2'
  '-x, y+1/2, -z+1/2'
_cell_length_a  16.4925(4)
_cell_length_b  7.2697(2)
_cell_length_c  19.2129(6)
_cell_angle_alpha  90.00
_cell_angle_beta  109.4120(18)
_cell_angle_gamma  90.00
_cell_volume  2172.59(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  150(2)
_exptl_crystal_density_diffrn  1.727
_diffrn_ambient_temperature  150(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  .138184(15)  .89385(3)  .285513(14)  .03322(13) Uani d . 1 . . Zn
  Cl1  .14071(4)  .59248(7)  .26963(3)  .03897(16) Uani d . 1 . . Cl
  Cl2  .09477(4) 1.06026(9)  .18231(3)  .04809(18) Uani d . 1 . . Cl
  O1  .05409(10)  .9352(2)  .41059(9)  .0401(4) Uani d . 1 . . O
  O2  .28973(9)  .8821(2)  .41422(9)  .0365(4) Uani d . 1 . . O
  N1  .06264(11) 1.0067(2)  .34338(10)  .0337(4) Uani d . 1 . . N
  H1  .0070 1.0094  .3097  .040 Uiso calc R 1 . . H
  N2  .25399(11) 1.0002(3)  .35086(10)  .0349(4) Uani d . 1 . . N
  H2  .2912  .9978  .3236  .042 Uiso calc R 1 . . H
  C1  .08938(15)  .7196(3)  .50694(13)  .0413(5) Uani d . 1 . . C
  H1A  .0274  .6962  .4971  .050 Uiso calc R 1 . . H
  H1B  .1205  .6034  .5252  .050 Uiso calc R 1 . . H
  C2  .10231(14)  .7704(3)  .43507(13)  .0348(5) Uani d . 1 . . C
  H2A  .1640  .7915  .4428  .042 Uiso calc R 1 . . H
  H2B  .0811  .6710  .3983  .042 Uiso calc R 1 . . H
  C3  .08763(14) 1.2010(3)  .35820(14)  .0404(5) Uani d . 1 . . C
  H3A  .0488 1.2610  .3810  .048 Uiso calc R 1 . . H
  H3B  .0806 1.2641  .3109  .048 Uiso calc R 1 . . H
  C4  .17960(15) 1.2230(3)  .40880(15)  .0418(5) Uani d . 1 . . C
  H4A  .1895 1.1360  .4504  .050 Uiso calc R 1 . . H
  H4B  .1864 1.3489  .4296  .050 Uiso calc R 1 . . H
  C5  .24924(14) 1.1920(3)  .37434(15)  .0419(5) Uani d . 1 . . C
  H5A  .2382 1.2738  .3310  .050 Uiso calc R 1 . . H
  H5B  .3055 1.2268  .4105  .050 Uiso calc R 1 . . H
  C6  .38077(14)  .8625(4)  .43278(13)  .0403(5) Uani d . 1 . . C
  H6A  .4096  .9815  .4502  .048 Uiso calc R 1 . . H
  H6B  .3951  .8231  .3889  .048 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
  Zn1  .03275(18)  .03814(19)  .02704(19)  .00302(9)  .00759(12)  .00176(9)
  Cl1  .0438(3)  .0369(3)  .0375(3)  .0023(2)  .0151(3)  .0007(2)
  Cl2  .0454(3)  .0618(4)  .0335(3)  .0024(3)  .0084(3)  .0151(3)
  O1  .0423(9)  .0496(9)  .0355(9)  .0061(7)  .0223(8)  .0074(7)
  O2  .0255(7)  .0502(9)  .0325(9)  .0048(6)  .0077(6)  .0129(6)
  N1  .0296(9)  .0405(10)  .0303(10)  .0039(7)  .0093(7)  .0059(8)
  N2  .0280(9)  .0472(11)  .0294(10)  .0044(8)  .0095(7)  .0085(8)
  C1  .0382(12)  .0504(13)  .0329(13)  -.0150(10)  .0088(10)  .0029(10)
  C2  .0342(11)  .0362(11)  .0339(12)  -.0032(8)  .0112(9)  -.0004(9)
  C3  .0386(12)  .0388(12)  .0455(14)  .0085(9)  .0162(11)  .0049(10)
  C4  .0412(13)  .0368(12)  .0453(14)  -.0006(9)  .0114(11)  -.0031(10)
  C5  .0345(11)  .0390(12)  .0501(15)  -.0042(9)  .0114(11)  .0071(11)
  C6  .0265(11)  .0638(14)  .0316(13)  .0076(10)  .0109(9)  .0039(10)
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 N2 . 2.0563(18) yes
  Zn1 N1 . 2.0934(17) yes
  Zn1 Cl1 . 2.2144(6) yes
  Zn1 Cl2 . 2.2279(6) yes
  O1 C2 . 1.429(3) ?
  O1 N1 . 1.442(2) ?
  O2 C6 . 1.430(3) ?
  O2 N2 . 1.446(2) ?
  N1 C3 . 1.472(3) ?
  N1 H1 .  .930 ?
  N2 C5 . 1.475(3) ?
  N2 H2 .  .930 ?
  C1 C6 6_656 1.511(3) ?
  C1 C2 . 1.511(3) ?
  C1 H1A .  .990 ?
  C1 H1B .  .990 ?
  C2 H2A .  .990 ?
  C2 H2B .  .990 ?
  C3 C4 . 1.514(3) ?
  C3 H3A .  .990 ?
  C3 H3B .  .990 ?
  C4 C5 . 1.521(3) ?
  C4 H4A .  .990 ?
  C4 H4B .  .990 ?
  C5 H5A .  .990 ?
  C5 H5B .  .990 ?
  C6 C1 6_656 1.511(3) ?
  C6 H6A .  .990 ?
  C6 H6B .  .990 ?
_cod_database_code 2200856