#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$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
loop_
_publ_author_name
'John Burgess'
'John Fawcett'
'David R. Russell'
'Syeda R. Gilani'
_publ_section_title
;
Monomeric bis(2,4-pentanedionato)cobalt(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              649
_journal_page_last               650
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Co(C5 H7 O2)2]'
_chemical_formula_moiety         'C10 H14 Co O4'
_chemical_formula_sum            'C10 H14 Co O4'
_chemical_formula_weight         257.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.22(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.276(2)
_cell_length_b                   4.6770(10)
_cell_length_c                   11.296(2)
_cell_measurement_temperature    190(2)
_cell_volume                     542.49(18)
_diffrn_ambient_temperature      190(2)
_exptl_crystal_density_diffrn    1.574
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2011003
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'
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) ?