#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011003.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_2011003
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  649
_journal_page_last  650
_publ_section_title
;
Monomeric bis(2,4-pentanedionato)cobalt(II)
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'John Burgess'
  'John Fawcett'
  'David R. Russell'
  'Syeda R. Gilani'
_chemical_formula_moiety  'C10 H14 Co O4'
_chemical_formula_sum  'C10 H14 Co O4'
_chemical_formula_iupac  '[Co(C5 H7 O2)2]'
_chemical_formula_weight  257.14
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  10.276(2)
_cell_length_b  4.6770(10)
_cell_length_c  11.296(2)
_cell_angle_alpha  90.00
_cell_angle_beta  92.22(2)
_cell_angle_gamma  90.00
_cell_volume  542.49(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  190(2)
_exptl_crystal_density_diffrn  1.574
_diffrn_ambient_temperature  190(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
  Co1  .0000  .0000  .0000  .0220(3) Uani d S 1 . . Co
  O1  .0653(3)  .1985(6)  -.1343(2)  .0326(7) Uani d . 1 . . O
  O2  -.1620(2)  .2035(6)  -.0066(2)  .0324(7) Uani d . 1 . . O
  C3  -.1896(4)  .4165(10)  -.0727(3)  .0296(9) Uani d . 1 . . C
  C4  .0106(4)  .4108(10)  -.1859(3)  .0304(9) Uani d . 1 . . C
  C5  -.1085(4)  .5257(9)  -.1590(4)  .0328(10) Uani d . 1 . . C
  H5  -.1311  .7141  -.2028  .039 Uiso d R 1 . . H
  C6  -.3173(4)  .5573(11)  -.0526(4)  .0397(11) Uani d . 1 . . C
  H6A  -.3751  .4224  -.0179  .060 Uiso calc R 1 . . H
  H6B  -.3548  .6230  -.1268  .060 Uiso calc R 1 . . H
  H6C  -.3041  .7169  .0000  .060 Uiso calc R 1 . . H
  C7  .0859(5)  .5440(10)  -.2832(4)  .0411(12) Uani d . 1 . . C
  H7A  .1210  .7242  -.2567  .062 Uiso calc R 1 . . H
  H7B  .0291  .5737  -.3516  .062 Uiso calc R 1 . . H
  H7C  .1558  .4192  -.3035  .062 Uiso calc R 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
  Co1  .0137(4)  .0270(5)  .0253(5)  .0031(3)  .0013(3)  .0043(3)
  O1  .0246(13)  .0372(17)  .0364(14)  .0032(13)  .0041(11)  .0021(12)
  O2  .0230(14)  .0366(16)  .0376(14)  .0002(13)  .0015(11)  .0059(12)
  C3  .022(2)  .035(2)  .032(2)  -.0016(18)  -.0057(16)  -.0033(18)
  C4  .029(2)  .032(2)  .0293(19)  -.0022(19)  -.0035(17)  -.0002(17)
  C5  .027(2)  .037(3)  .034(2)  .0050(18)  -.0012(17)  .0064(17)
  C6  .026(2)  .053(3)  .041(2)  .008(2)  -.0002(18)  .002(2)
  C7  .035(3)  .050(3)  .038(2)  .001(2)  .006(2)  .009(2)
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
  Co1 O2 . 1.917(3) ?
  Co1 O2 3 1.917(3) ?
  Co1 O1 . 1.921(3) ?
  Co1 O1 3 1.921(3) ?
  O1 C4 . 1.272(5) ?
  O2 C3 . 1.271(5) ?
  C3 C5 . 1.403(6) ?
  C3 C6 . 1.493(6) ?
  C4 C5 . 1.381(6) ?
  C4 C7 . 1.504(6) ?
_cod_database_code 2011003