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#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013993.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_2013993
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2004
_journal_volume  60
_journal_page_first  m156
_journal_page_last  m158
_publ_section_title
;
A two-dimensional network of R~2~^2^(16) and R~4~^2^(8) rings in
trans-bis(4-aminopyridine-\kN^1^)bis(benzoato-\k^2^O,O')copper(II)
benzene 0.75-solvate
;
loop_
_publ_author_name
  'A. van der Lee'
  'M. Barboiu'
_chemical_formula_moiety  'C24 H22 Cu1 N4 O4, 0.75C6 H5'
_chemical_formula_sum  'C28.5 H26.5 Cu1 N4 O4'
_chemical_formula_iupac  '[Cu (C7 H5 O2)2 (C5 H6 N2)2], 0.75C6 H6'
_chemical_formula_weight  552.59
_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,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  15.0100(10)
_cell_length_b  9.0360(8)
_cell_length_c  20.450(2)
_cell_angle_alpha  90
_cell_angle_beta  98.773(9)
_cell_angle_gamma  90
_cell_volume  2741.2(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  1.339
_diffrn_ambient_temperature  173
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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
  Cu1 0.0000 0.0000 0.5000 0.0329 Uani S 1.0000 Cu
  N2 -0.0622(3) -0.1926(5) 0.4992(2) 0.0327 Uani . 1.0000 N
  C3 -0.1170(4) -0.2247(6) 0.5437(3) 0.0451 Uani . 1.0000 C
  C4 -0.1617(4) -0.3556(6) 0.5451(3) 0.0500 Uani . 1.0000 C
  C5 -0.1509(4) -0.4654(6) 0.4993(3) 0.0404 Uani . 1.0000 C
  N6 -0.1920(4) -0.5982(5) 0.4998(3) 0.0674 Uani . 1.0000 N
  C7 -0.0931(4) -0.4328(6) 0.4538(3) 0.0371 Uani . 1.0000 C
  C8 -0.0531(4) -0.2978(6) 0.4547(3) 0.0339 Uani . 1.0000 C
  O9 0.0323(2) -0.0093(4) 0.59658(15) 0.0328 Uani . 1.0000 O
  C10 0.1081(4) -0.0739(6) 0.6100(3) 0.0345 Uani . 1.0000 C
  O11 0.1492(3) -0.1286(4) 0.56737(19) 0.0459 Uani . 1.0000 O
  C12 0.1479(4) -0.0795(7) 0.6811(3) 0.0382 Uani . 1.0000 C
  C13 0.2260(6) -0.1492(12) 0.7029(4) 0.1050 Uani . 1.0000 C
  C14 0.2638(7) -0.1490(14) 0.7705(4) 0.1318 Uani . 1.0000 C
  C15 0.2209(5) -0.0858(11) 0.8146(3) 0.0791 Uani . 1.0000 C
  C16 0.1458(5) -0.0094(12) 0.7949(3) 0.0839 Uani . 1.0000 C
  C17 0.1085(4) -0.0035(9) 0.7279(3) 0.0627 Uani . 1.0000 C
  H26 -0.1112 -0.1552 0.5859 0.0500 Uiso R 1.0000 H
  H27 -0.2034 -0.3770 0.5789 0.0500 Uiso R 1.0000 H
  H30 -0.2310 -0.6185 0.5321 0.0500 Uiso R 1.0000 H
  H29 -0.0140 -0.2678 0.4157 0.0500 Uiso R 1.0000 H
  H28 -0.0866 -0.5072 0.4158 0.0500 Uiso R 1.0000 H
  C18 0.4804(3) 0.1525(13) 0.21740(19) 0.130(3) Uiso D 0.7500 C
  C19 0.4601(4) 0.0226(12) 0.1854(2) 0.130(3) Uiso D 0.7500 C
  C20 0.4802(4) -0.1104(13) 0.2183(2) 0.130(3) Uiso D 0.7500 C
  H32 0.4660 0.2498 0.19346 0.0500 Uiso R 0.7500 H
  H34 0.4644 -0.2066 0.1946 0.0500 Uiso R 0.7500 H
  H33 0.4293 0.0228 0.1379 0.0500 Uiso R 0.7500 H
  H25 0.2572 -0.2036 0.6702 0.0500 Uiso R 1.0000 H
  H24 0.3235 -0.1972 0.7848 0.0500 Uiso R 1.0000 H
  H23 0.2446 -0.0964 0.8628 0.0500 Uiso R 1.0000 H
  H22 0.1163 0.0451 0.8284 0.0500 Uiso R 1.0000 H
  H21 0.0531 0.0567 0.7136 0.0500 Uiso R 1.0000 H
  H31 -0.1815 -0.6737 0.4681 0.0500 Uiso R 1.0000 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
  Cu1 0.0401(6) 0.0329(5) 0.0273(4) -0.0136(6) 0.0098(4) -0.0047(6)
  N2 0.039(3) 0.034(2) 0.026(2) -0.010(2) 0.008(2) -0.0031(19)
  C3 0.057(4) 0.042(3) 0.043(3) -0.018(3) 0.027(3) -0.013(3)
  C4 0.059(4) 0.040(3) 0.060(4) -0.017(3) 0.035(3) -0.012(3)
  C5 0.043(3) 0.029(4) 0.053(3) -0.013(2) 0.018(3) -0.010(2)
  N6 0.080(4) 0.037(3) 0.100(5) -0.033(3) 0.060(4) -0.029(3)
  C7 0.036(3) 0.032(3) 0.045(3) -0.011(3) 0.012(3) -0.013(3)
  C8 0.034(3) 0.037(3) 0.032(3) -0.008(3) 0.007(2) -0.005(2)
  O9 0.036(2) 0.0370(19) 0.0265(16) -0.010(2) 0.0089(14) -0.007(2)
  C10 0.042(3) 0.023(3) 0.041(3) -0.013(3) 0.013(3) 0.000(3)
  O11 0.056(3) 0.041(2) 0.046(2) -0.002(2) 0.025(2) -0.008(2)
  C12 0.032(3) 0.046(4) 0.038(3) 0.002(3) 0.013(3) 0.005(3)
  C13 0.102(7) 0.156(9) 0.063(5) 0.081(7) 0.032(5) 0.016(6)
  C14 0.092(7) 0.237(14) 0.066(6) 0.098(9) 0.010(6) 0.042(7)
  C15 0.047(4) 0.150(8) 0.038(4) 0.011(5) 0.001(3) 0.028(5)
  C16 0.072(5) 0.148(8) 0.031(3) 0.021(7) 0.005(3) -0.003(5)
  C17 0.053(4) 0.099(5) 0.036(3) 0.028(5) 0.005(3) 0.008(5)
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 O9 . . 1.962(3) yes
  Cu1 O11 . . 2.706(4) yes
  Cu1 N2 . . 1.974(5) yes
  Cu1 O9 . 3_556 1.962(3) yes
  Cu1 O11 . 3_556 2.706(4) yes
  Cu1 N2 . 3_556 1.974(5) yes
  O9 C10 . . 1.271(7) yes
  O11 C10 . . 1.245(7) yes
  N2 C3 . . 1.348(7) no
  N2 C8 . . 1.337(7) no
  N6 C5 . . 1.350(7) no
  N6 H30 . . 0.96 no
  N6 H31 . . 0.97 no
  C3 C4 . . 1.362(8) no
  C4 C5 . . 1.391(8) no
  C5 C7 . . 1.397(9) no
  C7 C8 . . 1.359(8) no
  C10 C12 . . 1.486(9) no
  C12 C17 . . 1.382(9) no
  C12 C13 . . 1.345(11) no
  C13 C14 . . 1.412(12) no
  C14 C15 . . 1.316(12) no
  C15 C16 . . 1.331(12) no
  C16 C17 . . 1.400(9) no
  C3 H26 . . 1.06 no
  C4 H27 . . 1.02 no
  C7 H28 . . 1.04 no
  C8 H29 . . 1.09 no
  C13 H25 . . 1.00 no
  C14 H24 . . 1.00 no
  C15 H23 . . 1.00 no
  C16 H22 . . 1.00 no
  C17 H21 . .  1.00 no
  C18 C19 . . 1.356(14) no
  C18 C18 . 2_655 1.373(6) no
  C19 C20 . . 1.388(14) no
  C20 C20 . 2_655 1.341(6) no
  C18 H32 . . 1.01 no
  C19 H33 . . 1.01 no
  C20 H34 . . 1.01 no