#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008391.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_2008391
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  513
_journal_page_last  517
_publ_section_title
;
Copper(II) 2-thiopheneglyoxylate adducts with pyridine derivatives
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Nakasa, Kazuyuki'
  'Nakagawa, Hiroo'
  'Kani, Yoshiyuki'
  'Tsuchimoto, Masanobu'
  'Ohba, Shigeru'
_chemical_formula_moiety  'C22 H16 Cu N2 O6 S2'
_chemical_formula_sum  'C22 H16 Cu N2 O6 S2'
_chemical_formula_structural  'Cu (C4 H3 S C O C O2)2 (C5 H5 N)2'
_chemical_formula_iupac  '[Cu (C6 H3 O3 S)2 (C5 H5 N)2]'
_chemical_formula_weight  532.04
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,+y,1/2-z
  -x,-y,-z
  +x,-y,1/2+z
  1/2+x,1/2+y,+z
  1/2-x,1/2+y,1/2-z
  1/2-x,1/2-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  13.150(2)
_cell_length_b  11.545(2)
_cell_length_c  14.565(2)
_cell_angle_alpha  90.
_cell_angle_beta  102.020(10)
_cell_angle_gamma  90.
_cell_volume  2162.7(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  297
_exptl_crystal_density_diffrn  1.634
_refine_ls_R_factor_obs  0.039
_refine_ls_wR_factor_obs  0.040
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
  Cu1 0.25 0.25 0.5 0.03650(10)
  Uij 1.000
  S2 0.12628(7) 0.42807(7) 0.82542(6) 0.0561(3) Uij 0.938
  O3 0.1869(2) 0.3923(2) 0.53410(10)
  0.0410(6) Uij 1.000
  O4 0.1360(2) 0.4964(2) 0.6437(2) 0.0780(10)
  Uij 1.000
  O5 0.1937(2) 0.2028(2) 0.64380(10)
  0.0510(8) Uij 1.000
  N6 0.1077(2) 0.1945(2) 0.4283(2) 0.0386(8) Uij 1.000
  C7 0.1628(2) 0.4060(2) 0.6131(2) 0.0412(9) Uij 1.000
  C8 0.1691(2) 0.2950(2) 0.6748(2) 0.0385(9) Uij 1.000
  C9 0.1476(2) 0.3026(2) 0.7689(2) 0.0398(9) Uij 1.000
  C10 0.1498(2) 0.2016(3) 0.8271(2) 0.0580(10)
  Uij 1.167
  C11 0.1318(3) 0.2400(3) 0.9169(2) 0.0650(10)
  Uij 1.000
  C12 0.1189(3) 0.3558(3) 0.9236(2) 0.0640(10)
  Uij 1.000
  C13 0.0323(2) 0.2693(3) 0.3887(2) 0.0450(10)
  Uij 1.000
  C14 -0.0647(2) 0.2325(3) 0.3423(2) 0.0520(10)
  Uij 1.000
  C15 -0.0858(2) 0.1165(3) 0.3368(2) 0.0560(10)
  Uij 1.000
  C16 -0.0100(2) 0.0391(3) 0.3774(2) 0.0540(10)
  Uij 1.000
  C17 0.0859(2) 0.0815(3) 0.4226(2) 0.0470(10)
  Uij 1.000
  H10 0.17276 0.12681 0.81102 0.10 Uiso 0.900
  H11 0.12991 0.18147 0.96332 0.10 Uiso 1.000
  H12 0.11989 0.39823 0.98051 0.10 Uiso 1.000
  H13 0.05490 0.34845 0.39490 0.10 Uiso 1.000
  H14 -0.11383 0.29257 0.31913 0.10 Uiso 1.000
  H15 -0.15348 0.08578 0.31080 0.10 Uiso 1.000
  H16 -0.02153 -0.04302 0.37757 0.10 Uiso 1.000
  H17 0.13972 0.02908 0.45168 0.10 Uiso 1.000
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
  Cu1 0.0377(2) 0.0293(2) 0.0383(3) 0.0019(2) 0.0090(2) -.0020(2)
  S2 0.0588(5) 0.0421(5) 0.0574(5) 0.0021(4) 0.0237(4) -.0110(4)
  O3 0.0460(10)
  0.0320(10)
  0.0420(10)
  0.0060(10)
  0.0130(10)
  0.0020(10)
  O4 0.116(2) 0.0340(10)
  0.077(2) 0.0170(10)
  0.055(2) 0.0020(10)
  O5 0.0680(10)
  0.0320(10)
  0.0470(10)
  0.0080(10)
  0.0210(10)
  -0.0020(10)
  N6 0.0400(10)
  0.0340(10)
  0.0370(10)
  0.0000(10)
  0.0090(10)
  -0.0020(10)
  C7 0.0370(10)
  0.0320(10)
  0.051(2) 0.0010(10)
  0.0130(10)
  -0.0010(10)
  C8 0.0340(10)
  0.0320(10)
  0.045(2) -0.0020(10)
  0.0090(10)
  -0.0030(10)
  C9 0.0340(10)
  0.0360(10)
  0.0430(10)
  -0.0030(10)
  0.0100(10)
  -0.0060(10)
  C10 0.064(2) 0.065(2) 0.042(2) -0.0030(10)
  0.0160(10)
  0.0000(10)
  C11 0.087(2) 0.059(2) 0.043(2) -0.008(2) 0.016(2) -0.001(2)
  C12 0.069(2) 0.060(2) 0.051(2) -0.010(2) 0.020(2) -0.016(2)
  C13 0.048(2) 0.039(2) 0.045(2) 0.0040(10)
  0.0110(10)
  -0.0010(10)
  C14 0.045(2) 0.055(2) 0.052(2) 0.0100(10)
  0.0080(10)
  0.0010(10)
  C15 0.037(2) 0.066(2) 0.058(2) -0.004(2) 0.0090(10)
  -0.008(2)
  C16 0.046(2) 0.046(2) 0.064(2) -0.0060(10)
  0.012(2) -0.003(2)
  C17 0.045(2) 0.038(2) 0.054(2) 0.0010(10)
  0.0100(10)
  -0.0010(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu1 O3 . . 1.951(2) yes
  Cu1 O3 . 7_556 1.951(2) no
  Cu1 O5 . . 2.424(3) yes
  Cu1 O5 . 7_556 2.424(3) no
  Cu1 N6 . . 2.047(3) yes
  Cu1 N6 . 7_556 2.047(3) no
  S2 C9 . . 1.718(3) no
  S2 C12 . . 1.676(4) no
  O3 C7 . . 1.264(4) yes
  O4 C7 . . 1.216(4) yes
  O5 C8 . . 1.226(4) yes
  N6 C13 . . 1.350(4) no
  N6 C17 . . 1.335(4) no
  C7 C8 . . 1.558(4) no
  C8 C9 . . 1.457(4) no
  C9 C10 . . 1.438(4) no
  C10 C11 . . 1.446(5) no
  C11 C12 . . 1.354(6) no
  C13 C14 . . 1.380(5) no
  C14 C15 . . 1.366(5) no
  C15 C16 . . 1.376(5) no
  C16 C17 . . 1.385(5) no
  C10 H10 . . 0.960 no
  C11 H11 . . 0.959 no
  C12 H12 . . 0.960 no
  C13 H13 . . 0.960 no
  C14 H14 . . 0.960 no
  C15 H15 . . 0.960 no
  C16 H16 . . 0.960 no
  C17 H17 . . 0.960 no