#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200632.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_2200632
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m597
_journal_page_last  m599
_publ_section_title
;
Bis(acetato-O)diaqua(2,2'-bipyridyl-N,N')cobalt(II) (OC-13):
a two-dimensional material
;
_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'
_[local]_cod_cif_authors_sg_Hall C2yc
loop_
_publ_author_name
  'Carballo, Rosa'
  'Covelo, Berta'
  "Garc\'ia-Mart\'inez, Emilia"
  "V\'azquez-L\'opez, Ezequiel M."
_chemical_formula_moiety  'C14 H18 Co N2 O6'
_chemical_formula_sum  'C14 H18 Co N2 O6'
_chemical_formula_iupac  '[Co (C2 H3 O2)2 (C10 H8 N2) (H2 O)2]'
_chemical_formula_weight  369.23
_symmetry_cell_setting  Monoclinic
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  15.4398(17)
_cell_length_b  12.8818(14)
_cell_length_c  8.1537(9)
_cell_angle_alpha  90.00
_cell_angle_beta  92.890(2)
_cell_angle_gamma  90.00
_cell_volume  1619.6(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.514
_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
  Co  .0000  .27309(2)  .7500  .03144(13) Uani d S 1 . . Co
  O1  -.05742(10)  .27304(9)  .97771(16)  .0437(3) Uani d . 1 . . O
  O2  -.10400(12)  .43589(11)  .98340(17)  .0629(4) Uani d . 1 . . O
  C10  -.09255(12)  .34812(14) 1.0470(2)  .0413(4) Uani d . 1 . . C
  C11  -.12368(18)  .33103(18) 1.2176(3)  .0683(7) Uani d . 1 . . C
  H11A  -.1108  .2612 1.2518  .102 Uiso calc R 1 . . H
  H11B  -.1852  .3422 1.2170  .102 Uiso calc R 1 . . H
  H11C  -.0949  .3788 1.2925  .102 Uiso calc R 1 . . H
  N1  .07648(9)  .14377(11)  .82891(18)  .0353(3) Uani d . 1 . . N
  C1  .15273(12)  .14997(16)  .9152(2)  .0461(5) Uani d . 1 . . C
  H1  .1768  .2151  .9360  .055 Uiso calc R 1 . . H
  C2  .19662(14)  .06344(19)  .9742(3)  .0577(6) Uani d . 1 . . C
  H2  .2499  .0700 1.0318  .069 Uiso calc R 1 . . H
  C3  .16031(15)  -.03240(18)  .9465(3)  .0621(6) Uani d . 1 . . C
  H3  .1885  -.0918  .9860  .074 Uiso calc R 1 . . H
  C4  .08173(15)  -.03995(16)  .8596(3)  .0526(5) Uani d . 1 . . C
  H4  .0557  -.1043  .8418  .063 Uiso calc R 1 . . H
  C5  .04188(11)  .04962(13)  .7990(2)  .0378(4) Uani d . 1 . . C
  O3  .09406(9)  .38548(10)  .82828(16)  .0415(3) Uani d D 1 . . O
  H3A  .1036(15)  .4077(17)  .744(2)  .060(5) Uiso d D 1 . . H
  H3B  .0888(15)  .4367(19)  .896(3)  .060(5) Uiso d 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
  Co  .0365(2)  .02568(19)  .0324(2)  .000  .00432(13)  .000
  O1  .0608(8)  .0332(7)  .0383(7)  .0073(6)  .0147(6)  .0032(5)
  O2  .1030(13)  .0415(8)  .0453(8)  .0221(8)  .0154(8)  .0008(7)
  C10  .0482(10)  .0399(10)  .0363(10)  .0043(8)  .0066(8)  .0002(8)
  C11  .0961(18)  .0636(15)  .0481(13)  .0154(14)  .0316(12)  .0030(11)
  N1  .0357(8)  .0318(7)  .0390(8)  .0014(6)  .0071(6)  .0011(6)
  C1  .0414(10)  .0466(11)  .0500(11)  .0033(9)  .0012(8)  .0040(9)
  C2  .0447(11)  .0689(15)  .0594(13)  .0129(11)  .0014(10)  .0142(12)
  C3  .0648(14)  .0526(13)  .0696(15)  .0245(12)  .0116(12)  .0209(12)
  C4  .0596(13)  .0326(10)  .0668(14)  .0079(9)  .0149(10)  .0078(10)
  C5  .0423(10)  .0311(9)  .0415(10)  .0031(7)  .0152(8)  .0027(8)
  O3  .0534(8)  .0342(7)  .0369(8)  -.0039(6)  .0015(6)  -.0037(6)
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
  Co O1 . 2.0974(13) y
  Co N1 . 2.1229(14) y
  Co O3 . 2.1258(13) y
  O1 C10 . 1.257(2) y
  O2 C10 . 1.253(2) y
  C10 C11 . 1.511(3) y
  C11 H11A .  .960 ?
  C11 H11B .  .960 ?
  C11 H11C .  .960 ?
  N1 C5 . 1.343(2) y
  N1 C1 . 1.343(2) y
  C1 C2 . 1.378(3) ?
  C1 H1 .  .930 ?
  C2 C3 . 1.370(3) ?
  C2 H2 .  .930 ?
  C3 C4 . 1.377(3) ?
  C3 H3 .  .930 ?
  C4 C5 . 1.387(3) ?
  C4 H4 .  .930 ?
  C5 C5 2_556 1.486(4) ?
  O3 H3A .  .768(16) ?
  O3 H3B .  .86(2) ?
_cod_database_code 2200632