#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008167.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_2008167
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  167
_journal_page_last  169
_publ_section_title
;
cis-Bis(2-amino-1,3-benzothiazole-N^3^)bis(formato-O,O')copper(II)
;
loop_
_publ_author_name
  'Siero\'n, Les\/law'
  'Bukowska-Strzy\.zewska, Maria'
_chemical_formula_moiety  'C16 H14 Cu N4 O4 S2'
_chemical_formula_sum  'C16 H14 Cu N4 O4 S2'
_chemical_formula_iupac  '[Cu (C H O2)2 (C7 H6 N2 S)2 ]'
_chemical_formula_weight  453.97
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  18.3481(16)
_cell_length_b  8.3075(7)
_cell_length_c  13.2995(9)
_cell_angle_alpha  90
_cell_angle_beta  113.960(6)
_cell_angle_gamma  90
_cell_volume  1852.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.628
_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
  Cu 0 0.59646(5) 0.25 0.02848(15) Uani d S 1 . . Cu
  S1 0.07103(5) 0.85442(10) 0.00753(7) 0.0520(2) Uani d . 1 . . S
  O1 -0.06205(11) 0.4228(2) 0.28279(15) 0.0398(4) Uani d . 1 . . O
  O2 -0.12833(13) 0.4804(3) 0.10751(17) 0.0561(6) Uani d . 1 . . O
  C1 -0.11801(18) 0.4000(4) 0.1894(2) 0.0444(7) Uani d . 1 . . C
  N1 0.03754(13) 0.7538(3) 0.16851(17) 0.0336(5) Uani d . 1 . . N
  N2 -0.05101(18) 0.6675(4) -0.0059(2) 0.0499(7) Uani d . 1 . . N
  C2 0.01312(17) 0.7467(3) 0.0605(2) 0.0374(6) Uani d . 1 . . C
  C3 0.1985(2) 1.0161(4) 0.1749(4) 0.0613(10) Uani d . 1 . . C
  C4 0.2394(2) 1.0428(5) 0.2851(4) 0.0683(11) Uani d . 1 . . C
  C5 0.2147(2) 0.9748(5) 0.3611(3) 0.0588(9) Uani d . 1 . . C
  C6 0.14730(18) 0.8791(4) 0.3275(3) 0.0450(7) Uani d . 1 . . C
  C7 0.10533(16) 0.8508(3) 0.2161(2) 0.0364(6) Uani d . 1 . . C
  C8 0.13135(18) 0.9187(3) 0.1401(3) 0.0447(7) Uani d . 1 . . C
  H1 -0.152(2) 0.314(4) 0.185(3) 0.058(10) Uiso d . 1 . . H
  H4 0.287(2) 1.100(5) 0.311(3) 0.072(11) Uiso d . 1 . . H
  H3 0.214(2) 1.059(5) 0.124(3) 0.087(14) Uiso d . 1 . . H
  H5 0.244(2) 0.984(5) 0.435(3) 0.061(11) Uiso d . 1 . . H
  H6 0.1297(18) 0.835(4) 0.374(2) 0.041(8) Uiso d . 1 . . H
  H7 -0.0571(19) 0.652(4) -0.070(3) 0.055(10) Uiso d . 1 . . H
  H8 -0.077(2) 0.609(5) 0.015(3) 0.057(11) Uiso d . 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
  Cu 0.0303(2) 0.0335(2) 0.0232(2) 0 0.01249(16) 0
  S1 0.0693(5) 0.0536(5) 0.0518(5) 0.0138(4) 0.0440(4) 0.0165(3)
  O1 0.0419(10) 0.0467(11) 0.0330(9) -0.0071(9) 0.0174(8) -0.0013(8)
  O2 0.0495(12) 0.0719(16) 0.0389(11) -0.0066(11) 0.0097(10) 0.0042(11)
  C1 0.0430(15) 0.0463(16) 0.0448(16) -0.0117(14) 0.0187(13) -0.0081(14)
  N1 0.0407(12) 0.0352(11) 0.0301(10) -0.0005(9) 0.0199(9) 0.0011(9)
  N2 0.0625(17) 0.0597(17) 0.0294(13) -0.0010(14) 0.0206(12) -0.0014(12)
  C2 0.0494(15) 0.0354(14) 0.0355(13) 0.0108(12) 0.0255(12) 0.0048(11)
  C3 0.060(2) 0.0442(18) 0.103(3) 0.0015(16) 0.056(2) 0.0101(19)
  C4 0.0451(19) 0.052(2) 0.118(4) -0.0112(16) 0.043(2) -0.011(2)
  C5 0.0429(17) 0.057(2) 0.072(2) -0.0085(15) 0.0186(17) -0.0144(18)
  C6 0.0432(15) 0.0455(17) 0.0500(17) -0.0053(13) 0.0228(13) -0.0041(14)
  C7 0.0360(13) 0.0321(13) 0.0474(15) 0.0024(11) 0.0235(12) -0.0006(11)
  C8 0.0488(16) 0.0364(15) 0.0634(18) 0.0104(13) 0.0376(15) 0.0105(13)
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
  Cu N1 . 1.991(2) y
  Cu O1 . 1.9925(19) y
  Cu O2 . 2.538(2) y
  S1 C2 . 1.742(3) y
  S1 C8 . 1.741(3) y
  O1 C1 . 1.264(3) y
  O2 C1 . 1.225(4) y
  C1 H1 . 0.93(4) ?
  N1 C2 . 1.321(3) y
  N1 C7 . 1.399(3) y
  N2 C2 . 1.324(4) y
  N2 H7 . 0.83(4) ?
  N2 H8 . 0.80(4) ?
  C3 C4 . 1.367(6) ?
  C3 C8 . 1.387(5) ?
  C3 H3 . 0.91(4) ?
  C4 C5 . 1.384(6) ?
  C4 H4 . 0.92(4) ?
  C5 C6 . 1.383(4) ?
  C5 H5 . 0.91(4) ?
  C6 C7 . 1.385(4) ?
  C6 H6 . 0.89(3) ?
  C7 C8 . 1.400(4) ?