#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008553.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_2008553
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  882
_journal_page_last  886
_publ_section_title
;
A monomeric and a dimeric copper(II) trigonelline adduct with chloride,
and a dimeric copper(II) 1-methyl-2-pyrrolecarboxylate adduct with
3-methylpyridine
;
loop_
_publ_author_name
  'Nakagawa, Hiroo'
  'Kani, Yoshiyuki'
  'Tsuchimoto, Masanobu'
  'Ohba, Shigeru'
  'Hideaki, Matsushima'
  'Tokii, Tadashi'
_chemical_formula_moiety  'C14 H14 Cl2 Cu N2 O4'
_chemical_formula_sum  'C14 H14 Cl2 Cu N2 O4'
_chemical_formula_structural  'Cu (C7 H7 N O2)2 Cl2'
_chemical_formula_iupac  '[Cu Cl2 (C7 H7 N O2)2]'
_chemical_formula_weight  408.73
_symmetry_cell_setting  'Monoclinic'
_symmetry_space_group_name_H-M  'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,1/2+y,1/2-z
  -x,-y,-z
  1/2+x,1/2-y,1/2+z
_cell_length_a  8.4010(10)
_cell_length_b  10.7040(10)
_cell_length_c  9.3250(10)
_cell_angle_alpha  90.00
_cell_angle_beta  104.960(10)
_cell_angle_gamma  90.00
_cell_volume  810.1(2)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.676
_refine_ls_R_factor_obs  .044
_refine_ls_wR_factor_obs  .045
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 1.00000  .00000  .00000  .02800(10)
  Uij 1.000
  Cl2  .84175(6)  -.07606(4)  .14543(6)  .0438(2) Uij 1.000
  O3  .9775(2)  .16860(10)
  .07100(10)
  .0358(4) Uij 1.000
  O4  .7554(2)  .16890(10)
  -.1191(2)  .0493(5) Uij 1.000
  N5  .9061(2)  .53350(10)
  .1702(2)  .0318(4) Uij 1.000
  C6  .8514(2)  .2197(2)  -.0126(2)  .0331(5) Uij 1.000
  C7  .8249(2)  .3552(2)  .0205(2)  .0285(5) Uij 1.000
  C8  .7021(2)  .4248(2)  -.0741(2)  .0354(6) Uij 1.000
  C9  .6858(2)  .5499(2)  -.0443(2)  .0413(7) Uij 1.000
  C10  .7888(2)  .6025(2)  .0807(2)  .0388(6) Uij 1.000
  C11 1.0110(3)  .5913(2)  .3072(2)  .0457(7) Uij 1.000
  C12  .9262(2)  .4119(2)  .1435(2)  .0296(5) Uij 1.000
  H8  .62913  .38589  -.15870  .10 Uiso 1.000
  H9  .60346  .60014  -.10979  .10 Uiso 1.000
  H10  .77659  .68874  .10420  .10 Uiso 1.000
  H11A 1.09530  .54128  .37066  .10 Uiso 1.000
  H11B  .93870  .61898  .36536  .10 Uiso 1.000
  H11C 1.06410  .66258  .27756  .10 Uiso 1.000
  H12 1.01109  .36452  .20995  .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  .0305(2)  .02300(10)
  .02450(10)
  .00300(10)
  .00070(10)
  -.00350(10)
  Cl2  .0468(3)  .0370(2)  .0413(3)  .0007(2)  .0159(2)  .0001(2)
  O3  .0393(7)  .0241(6)  .0357(7)  .0055(5) -.0003(5) -.0053(5)
  O4  .0540(9)  .0360(7)  .0455(8)  .0007(6) -.0138(7) -.0096(6)
  N5  .0340(7)  .0278(7)  .0282(7) -.0026(6)  .0080(6) -.0019(5)
  C6  .0353(9)  .0271(8)  .0308(9)  .0002(7)  .0072(7) -.0022(7)
  C7  .0284(8)  .0250(8)  .0283(9)  .0003(6)  .0055(7)  .0003(6)
  C8  .0334(9)  .0353(9)  .0340(10)  .0018(8)  .0027(7)  .0023(8)
  C9  .0400(10)
  .0370(10)
  .0440(10)
  .0080(10)
  .0010(10)
  .0070(10)
  C10  .0430(10)
  .0260(10)
  .0430(10)
  .0060(10)
  .0090(10)
  .0040(10)
  C11  .0540(10)
  .0360(10)
  .0350(10)
  -.0070(10)
  .0010(10)
  -.0090(10)
  C12  .0310(9)  .0270(8)  .0274(9)  .0021(7)  .0074(7)  .0016(7)
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 Cl2 . . 2.2800(10)
  yes
  Cu1 O3 . . 1.948(2) yes
  Cu1 O4 . . 2.7470(10)
  yes
  O3 C6 . . 1.266(3) yes
  O4 C6 . . 1.232(3) yes
  N5 C10 . . 1.337(3) no
  N5 C11 . . 1.486(3) no
  N5 C12 . . 1.344(3) no
  C6 C7 . . 1.511(3) no
  C7 C8 . . 1.388(3) no
  C7 C12 . . 1.380(3) no
  C8 C9 . . 1.382(3) no
  C9 C10 . . 1.380(3) no
  C8 H8 . .  .960 no
  C9 H9 . .  .960 no
  C10 H10 . .  .960 no
  C11 H11A . .  .960 no
  C11 H11B . .  .960 no
  C11 H11C . .  .960 no
  C12 H12 . .  .960 no