#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008392.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_2008392
_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  '(C36 H26 Cu2 N2 O12 S4), H2 O'
_chemical_formula_sum  'C36 H28 Cu2 N2 O13 S4'
_chemical_formula_structural  '(Cu (C6 H3 O3 S)2 (C6 H7 N))2 (H2 O)'
_chemical_formula_iupac  '[Cu2 (C6 H3 O3 S)4 (C6 H7 N)2], H2 O'
_chemical_formula_weight  951.96
_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  20.160(3)
_cell_length_b  9.000(2)
_cell_length_c  24.497(3)
_cell_angle_alpha  90.
_cell_angle_beta  118.470(10)
_cell_angle_gamma  90.
_cell_volume  3907.2(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.618
_refine_ls_R_factor_obs  0.052
_refine_ls_wR_factor_obs  0.050
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 0.50 0.0465(3) Uij 1.000
  Cu2 0.50 0.50 0.50 0.0564(4) Uij 1.000
  S3 0.43150(10)
  0.6639(2) 0.66976(9) 0.0735(9) Uij 0.688
  S4 0.22290(10)
  0.2579(2) 0.31081(8) 0.1094(9) Uij 1.000
  O5 0.3498(2) 0.2290(3) 0.56870(10)
  0.0510(10)
  Uij 1.000
  O6 0.4394(2) 0.3552(4) 0.6482(2) 0.066(2) Uij 1.000
  O7 0.2626(2) 0.4652(3) 0.53370(10)
  0.0550(10)
  Uij 1.000
  O8 0.2919(2) 0.3237(4) 0.43440(10)
  0.076(2) Uij 1.000
  O9 0.4011(2) 0.4387(3) 0.49220(10)
  0.0550(10)
  Uij 1.000
  O10 0.4270(2) 0.4316(4) 0.3934(2) 0.084(2) Uij 1.000
  O11 0.00 0.3486(6) 0.25 0.130(4) Uij 1.000
  N12 0.4618(2) 0.7070(4) 0.4778(2) 0.062(2) Uij 1.000
  C13 0.3776(2) 0.3436(5) 0.6015(2) 0.054(2) Uij 1.000
  C14 0.3254(2) 0.4830(5) 0.5788(2) 0.051(2) Uij 1.000
  C15 0.3491(2) 0.6256(5) 0.6088(2) 0.054(2) Uij 1.000
  C16 0.2942(2) 0.7666(3) 0.58210(10)
  0.0740(10)
  Uij 1.833
  C17 0.3455(4) 0.8834(6) 0.6266(3) 0.101(3) Uij 1.000
  C18 0.4133(4) 0.8356(7) 0.6705(3) 0.103(3) Uij 1.000
  C19 0.3518(2) 0.3828(5) 0.4430(2) 0.053(2) Uij 1.000
  C20 0.3659(3) 0.3845(5) 0.3854(2) 0.062(2) Uij 1.000
  C21 0.3096(3) 0.3296(5) 0.3260(2) 0.068(2) Uij 1.000
  C22 0.3240(3) 0.3275(6) 0.2716(2) 0.076(3) Uij 1.000
  C23 0.2568(6) 0.2663(9) 0.2232(4) 0.154(6) Uij 1.000
  C24 0.2015(4) 0.2250(8) 0.2357(3) 0.118(4) Uij 1.000
  C25 0.4291(3) 0.7741(5) 0.5076(3) 0.078(3) Uij 1.000
  C26 0.3979(3) 0.9136(6) 0.4911(3) 0.086(3) Uij 1.000
  C27 0.3988(3) 0.9833(6) 0.4416(3) 0.088(3) Uij 1.000
  C28 0.4328(3) 0.9176(6) 0.4099(3) 0.073(3) Uij 1.000
  C29 0.4641(3) 0.7770(5) 0.4302(2) 0.068(2) Uij 1.000
  C30 0.4376(4) 0.9910(7) 0.3573(3) 0.110(4) Uij 1.000
  H11 -0.01270 0.30407 0.21060 0.20 Uiso 1.000
  H16 0.24389 0.77480 0.54809 0.20 Uiso 0.500
  H17 0.33084 0.98575 0.62357 0.20 Uiso 1.000
  H18 0.44904 0.90196 0.70111 0.20 Uiso 1.000
  H22 0.36864 0.36002 0.27029 0.20 Uiso 1.000
  H23 0.25187 0.25454 0.18246 0.20 Uiso 1.000
  H24 0.15503 0.18292 0.20459 0.20 Uiso 1.000
  H25 0.42712 0.72328 0.54133 0.20 Uiso 1.000
  H26 0.37615 0.96107 0.51386 0.20 Uiso 1.000
  H27 0.39093 1.06572 0.43019 0.20 Uiso 1.000
  H29 0.48849 0.72860 0.40965 0.20 Uiso 1.000
  H30A 0.49025 0.99923 0.36920 0.20 Uiso 1.000
  H30B 0.41365 0.92503 0.32250 0.20 Uiso 1.000
  H30C 0.41595 1.08753 0.34290 0.20 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 0.0345(4) 0.0335(4) 0.0449(4) -.0026(3) 0.0194(3) -.0026(3)
  Cu2 0.0397(4) 0.0361(4) 0.0700(6) 0.0017(3) 0.0325(4) 0.0071(4)
  S3 0.0640(10)
  0.0550(10)
  0.0560(10)
  -0.0120(10)
  0.0140(10)
  -0.0080(10)
  S4 0.0960(10)
  0.1020(10)
  0.0690(10)
  -0.0070(10)
  0.0280(10)
  -0.0110(10)
  O5 0.036(2) 0.039(2) 0.053(2) -0.0020(10)
  0.0180(10)
  0.0020(10)
  O6 0.050(2) 0.063(2) 0.057(2) 0.004(2) 0.003(2) 0.002(2)
  O7 0.038(2) 0.048(2) 0.049(2) 0.0020(10)
  0.0160(10)
  -0.0050(10)
  O8 0.047(2) 0.083(2) 0.056(2) -0.017(2) 0.030(2) -0.009(2)
  O9 0.039(2) 0.046(2) 0.054(2) -0.0030(10)
  0.027(2) 0.0010(10)
  O10 0.068(2) 0.070(2) 0.076(2) -0.001(2) 0.053(2) 0.004(2)
  O11 0.184(7) 0.063(4) 0.068(4) 0.000(2) 0.022(4) 0.000(2)
  N12 0.043(2) 0.038(2) 0.077(3) 0.002(2) 0.036(2) 0.007(2)
  C13 0.045(3) 0.048(3) 0.049(3) 0.000(2) 0.025(2) 0.007(2)
  C14 0.042(2) 0.045(3) 0.042(2) -0.002(2) 0.024(2) 0.001(2)
  C15 0.051(3) 0.044(2) 0.042(3) -0.003(2) 0.023(2) 0.001(2)
  C16 0.075(2) 0.0440(10)
  0.055(2) -0.0060(10)
  0.0360(10)
  -0.0060(10)
  C17 0.110(5) 0.051(3) 0.078(4) -0.009(3) 0.053(4) -0.009(3)
  C18 0.092(4) 0.083(4) 0.065(4) -0.034(4) 0.024(3) -0.019(3)
  C19 0.044(3) 0.040(2) 0.056(3) 0.008(2) 0.031(2) 0.008(2)
  C20 0.060(3) 0.043(3) 0.061(3) 0.012(2) 0.040(3) 0.011(2)
  C21 0.066(3) 0.051(3) 0.059(3) 0.014(2) 0.031(3) 0.008(3)
  C22 0.090(4) 0.069(4) 0.035(3) 0.024(3) 0.021(3) 0.003(3)
  C23 0.194(9) 0.123(7) 0.096(6) 0.061(6) 0.104(7) 0.028(5)
  C24 0.127(6) 0.108(6) 0.049(4) 0.018(5) 0.013(4) -0.016(4)
  C25 0.052(3) 0.050(3) 0.089(4) -0.001(2) 0.043(3) -0.001(3)
  C26 0.058(3) 0.055(3) 0.104(5) 0.011(3) 0.049(3) 0.005(3)
  C27 0.067(3) 0.048(3) 0.108(5) 0.015(3) 0.040(3) 0.009(3)
  C28 0.059(3) 0.048(3) 0.081(4) 0.003(2) 0.032(3) 0.009(3)
  C29 0.052(3) 0.042(3) 0.079(3) 0.001(2) 0.035(3) 0.007(2)
  C30 0.134(6) 0.061(4) 0.101(5) 0.008(4) 0.063(4) 0.027(4)
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 O5 . . 1.920(4) yes
  Cu1 O5 . 7_556 1.920(4) no
  Cu1 O7 . . 2.073(4) yes
  Cu1 O7 . 7_556 2.073(4) no
  Cu1 O8 . . 2.243(4) yes
  Cu1 O8 . 7_556 2.243(4) no
  Cu2 O9 . . 1.988(4) yes
  Cu2 O9 . 3_666 1.988(4) no
  Cu2 O10 . . 2.388(4) yes
  Cu2 O10 . 3_666 2.388(4) no
  Cu2 N12 . . 1.990(4) yes
  Cu2 N12 . 3_666 1.990(4) no
  S3 C15 . . 1.656(5) no
  S3 C18 . . 1.590(7) no
  S4 C21 . . 1.729(6) no
  S4 C24 . . 1.704(7) no
  O5 C13 . . 1.263(6) yes
  O6 C13 . . 1.231(6) yes
  O7 C14 . . 1.231(5) yes
  O8 C19 . . 1.243(6) yes
  O9 C19 . . 1.246(6) yes
  O10 C20 . . 1.226(6) yes
  N12 C25 . . 1.338(7) no
  N12 C29 . . 1.344(7) no
  C13 C14 . . 1.560(7) no
  C14 C15 . . 1.443(6) no
  C15 C16 . . 1.604(5) no
  C16 C17 . . 1.512(7) no
  C17 C18 . . 1.345(9) no
  C19 C20 . . 1.567(7) no
  C20 C21 . . 1.440(7) no
  C21 C22 . . 1.493(8) no
  C22 C23 . . 1.420(11) no
  C23 C24 . . 1.341(13) no
  C25 C26 . . 1.376(8) no
  C26 C27 . . 1.373(9) no
  C27 C28 . . 1.389(9) no
  C28 C29 . . 1.396(7) no
  C28 C30 . . 1.492(9) no
  O11 H11 . . 0.960 no
  O11 H11 . 2_555 0.960 no
  C16 H16 . . 0.960 no
  C17 H17 . . 0.960 no
  C18 H18 . . 0.961 no
  C22 H22 . . 0.960 no
  C23 H23 . . 0.960 no
  C24 H24 . . 0.960 no
  C25 H25 . . 0.961 no
  C26 H26 . . 0.960 no
  C27 H27 . . 0.781 no
  C29 H29 . . 0.961 no
  C30 H30A . . 0.959 no
  C30 H30B . . 0.959 no
  C30 H30C . . 0.961 no