#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011543.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_2011543
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e505
_journal_page_last  e506
_publ_section_title
;
Aquabis(crotonato)bis(pyridine)copper(II)
;
loop_
_publ_author_name
  "Baggio, Ricardo"
  "Foxman, Bruce"
  "Garland, Maria Teresa"
  "Perec, Mireille"
  "Shang, Wen"
_chemical_formula_moiety  'C18 H22 Cu N2 O5'
_chemical_formula_sum  'C18 H22 Cu N2 O5'
_chemical_formula_iupac  '[Cu (C4 H5 O2)2 (C5 H5 N)2 (H2 O)]'
_chemical_formula_weight  409.92
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'x, -y, z+1/2'
  'x+1/2, y+1/2, z'
  'x+1/2, -y+1/2, z+1/2'
  '-x, -y, -z'
  '-x, y, -z-1/2'
  '-x+1/2, -y+1/2, -z'
  '-x+1/2, y+1/2, -z-1/2'
_cell_length_a  15.922(2)
_cell_length_b  5.7331(8)
_cell_length_c  21.341(3)
_cell_angle_alpha  90.00
_cell_angle_beta  91.097(11)
_cell_angle_gamma  90.00
_cell_volume  1947.6(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.398
_diffrn_ambient_temperature  293(2)
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Cu  .0000  .38067(8)  .2500  .02892(16) Uani d S 1 . . Cu
  N1  .10999(12)  .4139(4)  .20392(9)  .0329(5) Uani d . 1 . . N
  C2  .16242(17)  .5918(5)  .21513(13)  .0420(6) Uani d . 1 . . C
  H2A  .1464  .7078  .2429  .050 Uiso calc R 1 . . H
  C3  .23942(18)  .6096(6)  .18688(15)  .0503(7) Uani d . 1 . . C
  H3A  .2744  .7361  .1953  .060 Uiso calc R 1 . . H
  C4  .26358(19)  .4389(6)  .14639(15)  .0541(9) Uani d . 1 . . C
  H4A  .3153  .4469  .1270  .065 Uiso calc R 1 . . H
  C5  .2103(2)  .2561(6)  .13483(16)  .0564(9) Uani d . 1 . . C
  H5A  .2258  .1366  .1079  .068 Uiso calc R 1 . . H
  C6  .13350(18)  .2505(5)  .16343(14)  .0451(7) Uani d . 1 . . C
  H6A  .0968  .1285  .1542  .054 Uiso calc R 1 . . H
  O7  -.03881(15)  .7474(4)  .14482(10)  .0583(6) Uani d . 1 . . O
  O8  -.05988(11)  .3752(4)  .17009(8)  .0407(4) Uani d . 1 . . O
  C9  -.05941(16)  .5459(5)  .13186(12)  .0370(6) Uani d . 1 . . C
  C10  -.0859(2)  .4903(6)  .06611(13)  .0489(7) Uani d . 1 . . C
  H10A  -.0988  .6138  .0394  .059 Uiso calc R 1 . . H
  C11  -.0920(2)  .2790(6)  .04387(14)  .0518(8) Uani d . 1 . . C
  H11A  -.0801  .1568  .0713  .062 Uiso calc R 1 . . H
  C12  -.1166(3)  .2168(9)  -.02215(17)  .0879(14) Uani d . 1 . . C
  H12A  -.1159  .0503  -.0269  .132 Uiso calc R 1 . . H
  H12B  -.0776  .2857  -.0505  .132 Uiso calc R 1 . . H
  H12C  -.1721  .2745  -.0313  .132 Uiso calc R 1 . . H
  O1W  .0000  -.0050(6)  .2500  .0499(8) Uani d S 1 . . O
  H1W  -.011(2)  -.089(6)  .2228(14)  .052(10) Uiso d . 1 . . 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
  Cu  .0280(2)  .0293(3)  .0294(2)  .000  .00047(15)  .000
  N1  .0295(11)  .0351(12)  .0341(11)  -.0002(9)  .0000(8)  .0006(9)
  C2  .0392(14)  .0396(16)  .0473(15)  -.0020(13)  .0011(12)  -.0036(13)
  C3  .0362(14)  .0516(18)  .0632(19)  -.0115(15)  -.0023(13)  .0060(17)
  C4  .0342(15)  .066(2)  .0623(19)  .0035(15)  .0128(14)  .0119(17)
  C5  .059(2)  .053(2)  .0578(19)  .0032(16)  .0235(16)  -.0103(16)
  C6  .0454(16)  .0422(17)  .0480(16)  -.0051(13)  .0084(13)  -.0092(14)
  O7  .0891(17)  .0386(13)  .0470(12)  .0084(12)  -.0068(11)  -.0065(10)
  O8  .0386(10)  .0495(11)  .0338(9)  -.0076(9)  -.0041(7)  .0067(9)
  C9  .0343(14)  .0415(17)  .0352(14)  .0084(12)  .0024(11)  -.0020(12)
  C10  .0568(19)  .0529(19)  .0367(15)  .0057(16)  -.0045(13)  .0069(15)
  C11  .0584(19)  .059(2)  .0385(16)  -.0125(16)  .0033(13)  -.0027(15)
  C12  .102(3)  .108(4)  .053(2)  -.028(3)  -.005(2)  -.026(2)
  O1W  .082(2)  .0271(16)  .0405(17)  .000  -.0059(16)  .000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Cu O8 6_556 1.9381(17) ?
  Cu O8 . 1.9381(17) y
  Cu N1 . 2.034(2) y
  Cu N1 6_556 2.034(2) ?
  Cu O1W . 2.211(3) y
  N1 C6 . 1.333(3) ?
  N1 C2 . 1.337(3) ?
  C2 C3 . 1.380(4) ?
  C3 C4 . 1.365(5) ?
  C4 C5 . 1.368(5) ?
  C5 C6 . 1.378(4) ?
  O7 C9 . 1.231(4) ?
  O8 C9 . 1.274(3) ?
  C9 C10 . 1.492(4) ?
  C10 C11 . 1.304(5) ?
  C11 C12 . 1.498(4) ?