#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012083.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_2012083
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  802
_journal_page_last  803
_publ_section_title
;
Potassium [bis(carbonato-O,O')(ethylenediamine-N,N')cobaltate]
  monohydrate at 173K
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 2/n'
loop_
_publ_author_name
  'Belai, Nebebech'
  'Dickman, Michael H.'
  'Pope, Michael T.'
_chemical_formula_moiety  'K + , C4 H8 Co N2 O6 - , H2 O '
_chemical_formula_sum  'C4 H10 Co K N2 O7'
_chemical_formula_iupac  'K[Co (CO3 ) 2 (C2 H8 N2 )] , H2 O '
_chemical_formula_weight  296.17
_symmetry_cell_setting  Monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y, z-1/2'
_cell_length_a  8.2527(13)
_cell_length_b  7.3864(12)
_cell_length_c  8.5085(14)
_cell_angle_alpha  90.00
_cell_angle_beta  108.947(2)
_cell_angle_gamma  90.00
_cell_volume  490.56(14)
_cell_formula_units_Z  2
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  2.005
_diffrn_ambient_temperature  173(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  .2500  .49378(3)  .2500  .01380(11) Uani d S 1 . . Co
  N  .20522(17)  .30274(17)  .08522(15)  .0183(2) Uani d . 1 . . N
  O1  .02113(13)  .53391(14)  .24827(13)  .0189(2) Uani d . 1 . . O
  O2  .24457(12)  .67035(13)  .41367(12)  .0178(2) Uani d . 1 . . O
  O3  -.01352(14)  .72829(16)  .44064(13)  .0254(2) Uani d . 1 . . O
  O4  .2500 1.0228(3)  .7500  .0466(6) Uani d S 1 . . O
  C1  .07802(18)  .65065(18)  .37111(17)  .0181(3) Uani d . 1 . . C
  C2  .1848(2)  .1283(2)  .16346(19)  .0230(3) Uani d . 1 . . C
  K  .2500  .67304(6)  .7500  .01818(13) Uani d S 1 . . K
  H0A  .113(3)  .331(3)  .005(3)  .026(5) Uiso d . 1 . . H
  H0B  .280(3)  .303(3)  .044(3)  .025(5) Uiso d . 1 . . H
  H2A  .205(3)  .029(3)  .102(3)  .034(6) Uiso d . 1 . . H
  H2B  .075(2)  .123(2)  .168(2)  .018(4) Uiso d . 1 . . H
  H4A  .181(3) 1.080(3)  .702(3)  .041(6) 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
  Co  .01435(16)  .01518(16)  .01043(16)  .000  .00203(10)  .000
  N  .0191(6)  .0200(6)  .0141(5)  .0001(5)  .0030(5)  -.0017(4)
  O1  .0157(5)  .0221(5)  .0175(5)  -.0011(4)  .0035(4)  .0005(4)
  O2  .0187(5)  .0194(5)  .0145(4)  -.0011(4)  .0042(4)  -.0023(4)
  O3  .0253(5)  .0315(6)  .0214(5)  .0094(4)  .0104(4)  .0034(4)
  O4  .0483(13)  .0203(9)  .0467(13)  .000  -.0185(11)  .000
  C1  .0197(6)  .0197(6)  .0141(6)  .0022(5)  .0046(5)  .0041(5)
  C2  .0266(7)  .0177(7)  .0230(7)  -.0033(5)  .0060(6)  -.0025(5)
  K  .0173(2)  .0207(2)  .0155(2)  .000  .00406(15)  .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
  Co O1 2 1.9073(11) no
  Co O1 . 1.9073(11) yes
  Co O2 . 1.9190(10) yes
  Co O2 2 1.9190(10) no
  Co N . 1.9383(12) yes
  Co N 2 1.9383(12) no
  N C2 . 1.4846(19) yes
  N H0A .  .87(2) no
  N H0B .  .80(2) no
  O1 C1 . 1.3182(18) yes
  O1 K 3_566 2.7138(11) yes
  O2 C1 . 1.3109(17) yes
  O2 K . 2.8475(10) yes
  O3 C1 . 1.2409(17) yes
  O3 K . 2.8473(11) yes
  O4 K . 2.583(2) yes
  O4 H4A .  .72(2) no
  C2 C2 2 1.516(3) yes
  C2 H2A .  .95(2) no
  C2 H2B .  .924(18) no
  K O1 3_566 2.7138(11) no
  K O1 4_666 2.7138(11) no
  K O3 2_556 2.8473(11) no
  K O2 2_556 2.8475(11) no
_cod_database_code 2012083