#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008393.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_2008393
loop_
_publ_author_name
'Nakasa, Kazuyuki'
'Nakagawa, Hiroo'
'Kani, Yoshiyuki'
'Tsuchimoto, Masanobu'
'Ohba, Shigeru'
_publ_section_title
;
Copper(II) 2-thiopheneglyoxylate adducts with pyridine derivatives
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              513
_journal_page_last               517
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu (C6 H3 O3 S1)2 (C6 H7 N1)2]'
_chemical_formula_moiety         'C24 H20 Cu N2 O6 S2'
_chemical_formula_structural     'Cu (C6 H3 O3 S1)2 (C6 H7 N1)2'
_chemical_formula_sum            'C24 H20 Cu N2 O6 S2'
_chemical_formula_weight         560.10
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.894(2)
_cell_length_b                   18.092(3)
_cell_length_c                   11.452(2)
_cell_measurement_temperature    299
_cell_volume                     2464.3(7)
_exptl_crystal_density_diffrn    1.510
_refine_ls_R_factor_obs          0.054
_refine_ls_wR_factor_obs         0.049
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008393
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
1/2+x,1/2-y,1/2-z
1/2-x,-y,+z
-x,1/2+y,1/2-z
-x,-y,-z
1/2-x,1/2+y,1/2+z
1/2+x,+y,-z
+x,1/2-y,1/2+z
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 0.0354(3) 0.0433(3) 0.0335(3) 0.0028(4) 0.0000 0.0000
S2 0.0668(7) 0.0635(7) 0.0520(7) -.0004(6) -.0069(7) -.0168(6)
O3 0.0380(10) 0.058(2) 0.046(2) 0.0090(10) -0.0110(10) -0.0070(10)
O4 0.056(2) 0.051(2) 0.042(2) 0.0130(10) -0.0170(10) -0.0130(10)
O5 0.066(2) 0.084(2) 0.071(2) 0.016(2) -0.035(2) -0.035(2)
N6 0.037(2) 0.044(2) 0.036(2) -0.0010(10) 0.000(2) -0.0030(10)
C7 0.036(2) 0.046(2) 0.048(2) -0.004(2) -0.007(2) -0.004(2)
C8 0.042(2) 0.036(2) 0.041(2) -0.004(2) -0.006(2) 0.003(2)
C9 0.046(2) 0.038(2) 0.035(2) -0.005(2) -0.003(2) -0.001(2)
C10 0.039(2) 0.042(2) 0.042(2) 0.000(2) 0.006(2) -0.004(2)
C11 0.053(2) 0.066(3) 0.058(3) 0.009(2) 0.009(2) 0.006(2)
C12 0.073(3) 0.062(3) 0.050(3) 0.009(3) 0.016(3) -0.007(2)
C13 0.051(3) 0.060(3) 0.057(3) 0.008(2) 0.003(2) -0.013(2)
C14 0.066(3) 0.074(3) 0.056(3) 0.005(3) -0.008(2) -0.028(2)
C15 0.057(3) 0.057(3) 0.052(3) -0.006(2) -0.012(2) -0.001(2)
C16 0.042(2) 0.066(3) 0.057(3) 0.000(2) -0.004(2) -0.011(2)
C17 0.037(2) 0.061(3) 0.053(2) 0.000(2) 0.001(2) -0.015(3)
C18 0.077(3) 0.104(4) 0.076(4) -0.006(3) -0.037(3) -0.020(3)
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 0.0 0.40594(5) 0.0374(2) Uij 1.000
S2 0.15960(10) 0.23901(6) 0.71550(10) 0.0607(4) Uij 1.000
O3 0.3359(2) 0.05100(10) 0.5301(2) 0.0472(9) Uij 1.000
O4 0.1492(2) 0.11090(10) 0.4392(2) 0.0500(10) Uij 1.000
O5 0.3262(2) 0.1318(2) 0.6755(3) 0.0740(10) Uij 1.000
N6 0.1358(2) -0.0332(2) 0.2858(3) 0.0390(10) Uij 1.000
C7 0.2900(3) 0.1032(2) 0.5861(4) 0.0430(10) Uij 1.000
C8 0.1800(3) 0.1340(2) 0.5345(3) 0.0390(10) Uij 1.000
C9 0.1137(3) 0.1892(2) 0.5960(3) 0.0400(10) Uij 1.000
C10 0.0030(3) 0.2073(2) 0.5676(3) 0.0410(10) Uij 1.000
C11 -0.0387(3) 0.2615(3) 0.6453(4) 0.059(2) Uij 1.000
C12 0.0353(4) 0.2832(2) 0.7263(4) 0.062(2) Uij 1.000
C13 0.1586(3) -0.0812(2) 0.2005(4) 0.056(2) Uij 1.000
C14 0.0792(4) -0.1035(3) 0.1221(4) 0.066(2) Uij 1.000
C15 -0.0291(4) -0.0758(2) 0.1280(4) 0.055(2) Uij 1.000
C16 -0.0511(3) -0.0266(2) 0.2160(4) 0.0550(10) Uij 1.000
C17 0.0312(3) -0.0073(2) 0.2937(3) 0.0500(10) Uij 1.000
C18 -0.1192(4) -0.0980(3) 0.0416(4) 0.086(2) Uij 1.000
H10 -0.03885 0.18577 0.50449 0.20 Uiso 1.000
H11 -0.11338 0.28134 0.63958 0.20 Uiso 1.000
H12 0.01894 0.31966 0.78471 0.20 Uiso 1.000
H13 0.23331 -0.10109 0.19560 0.20 Uiso 1.000
H14 0.09863 -0.13813 0.06178 0.20 Uiso 1.000
H16 -0.12450 -0.00504 0.22264 0.20 Uiso 1.000
H17 0.01324 0.02586 0.35626 0.20 Uiso 1.000
H18A -0.19452 -0.07906 0.04564 0.20 Uiso 1.000
H18B -0.12572 -0.15076 0.04614 0.20 Uiso 1.000
H18C -0.09102 -0.08466 -0.03406 0.20 Uiso 1.000
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 . . 1.979(3) yes
Cu1 O3 . 3_555 1.979(3) no
Cu1 O4 . . 2.368(3) yes
Cu1 O4 . 3_555 2.368(3) no
Cu1 N6 . . 2.024(3) yes
Cu1 N6 . 3_555 2.024(3) no
S2 C9 . . 1.727(4) no
S2 C12 . . 1.685(5) no
O3 C7 . . 1.266(5) yes
O4 C8 . . 1.224(5) yes
O5 C7 . . 1.225(6) yes
N6 C13 . . 1.335(6) no
N6 C17 . . 1.332(5) no
C7 C8 . . 1.540(6) no
C8 C9 . . 1.455(6) no
C9 C10 . . 1.395(6) no
C10 C11 . . 1.415(6) no
C11 C12 . . 1.338(7) no
C13 C14 . . 1.364(7) no
C14 C15 . . 1.384(7) no
C15 C16 . . 1.370(6) no
C15 C18 . . 1.513(7) no
C16 C17 . . 1.368(6) no
C10 H10 . . 0.960 no
C11 H11 . . 0.960 no
C12 H12 . . 0.960 no
C13 H13 . . 0.960 no
C14 H14 . . 0.960 no
C16 H16 . . 0.959 no
C17 H17 . . 0.959 no
C18 H18A . . 0.960 no
C18 H18B . . 0.960 no
C18 H18C . . 0.960 no