#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202465.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_2202465
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m562
_journal_page_last  m564
_publ_section_title
;
Bis(DL-alanine)tetraaquacobalt(II) dinitrate
;
loop_
_publ_author_name
  'K.Rajagopal'
  'R.V.Krishnakumar'
  'M.Subha Nandhini'
  'K.Ravikumar'
  'S.Natarajan'
_chemical_formula_moiety  'C6 H22 Co N2 O8, 2N O3'
_chemical_formula_sum  'C6 H22 Co N4 O14'
_chemical_formula_iupac  '[Co (C3 H7 N O2)2 (H2 O)4] (N O3)2'
_chemical_formula_weight  433.21
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
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  5.5021(6)
_cell_length_b  6.6396(8)
_cell_length_c  23.821(3)
_cell_angle_alpha  90.00
_cell_angle_beta  96.220(10)
_cell_angle_gamma  90.00
_cell_volume  865.10(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  273(2)
_exptl_crystal_density_diffrn  1.663
_exptl_crystal_density_meas  1.670(10)
_diffrn_ambient_temperature  273(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 0.0000 0.5000 0.0000 0.0236(2) Uani d S 1 . . Co
  O1W -0.2038(4) 0.3305(3) 0.05495(9) 0.0297(5) Uani d . 1 . . O
  O2W 0.2893(4) 0.3007(4) 0.01459(10) 0.0361(5) Uani d . 1 . . O
  O1 -0.1034(5) 0.9394(4) 0.06679(11) 0.0420(6) Uani d . 1 . . O
  O2 0.1414(4) 0.6714(3) 0.06990(9) 0.0330(5) Uani d . 1 . . O
  O3 0.4812(6) 0.8863(6) 0.28596(14) 0.0613(9) Uani d . 1 . . O
  O4 0.7665(6) 1.0195(5) 0.34189(12) 0.0547(8) Uani d . 1 . . O
  O5 0.8453(6) 0.9037(6) 0.26089(12) 0.0575(8) Uani d . 1 . . O
  N1 0.2997(6) 0.7256(5) 0.17821(12) 0.0371(6) Uani d . 1 . . N
  H1A 0.1885 0.6300 0.1813 0.056 Uiso calc R 1 . . H
  H1B 0.3623 0.7646 0.2125 0.056 Uiso calc R 1 . . H
  H1C 0.4184 0.6774 0.1594 0.056 Uiso calc R 1 . . H
  N2 0.7017(6) 0.9349(5) 0.29550(12) 0.0379(7) Uani d . 1 . . N
  C1 0.0640(6) 0.8306(5) 0.08930(13) 0.0294(6) Uani d . 1 . . C
  C2 0.1832(7) 0.8993(5) 0.14737(14) 0.0350(7) Uani d . 1 . . C
  H2 0.0556 0.9527 0.1689 0.042 Uiso calc R 1 . . H
  C3 0.3685(9) 1.0602(7) 0.14224(19) 0.0559(11) Uani d . 1 . . C
  H3A 0.4389 1.0999 0.1792 0.084 Uiso calc R 1 . . H
  H3B 0.2914 1.1743 0.1231 0.084 Uiso calc R 1 . . H
  H3C 0.4947 1.0099 0.1211 0.084 Uiso calc R 1 . . H
  H1W1 -0.2206 0.3872 0.0867 0.050 Uiso d . 1 . . H
  H2W1 -0.1636 0.2135 0.0627 0.050 Uiso d . 1 . . H
  H1W2 0.4405 0.3262 0.0226 0.050 Uiso d . 1 . . H
  H2W2 0.2657 0.1935 -0.0045 0.050 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 0.0235(3) 0.0240(3) 0.0227(3) 0.0024(2) -0.0009(2) -0.0034(2)
  O1W 0.0322(11) 0.0282(11) 0.0289(11) 0.0000(9) 0.0034(9) -0.0007(9)
  O2W 0.0318(12) 0.0336(12) 0.0407(13) 0.0078(10) -0.0067(10) -0.0052(10)
  O1 0.0492(15) 0.0293(12) 0.0436(14) 0.0090(11) -0.0132(11) -0.0075(11)
  O2 0.0342(12) 0.0317(12) 0.0311(11) 0.0051(9) -0.0051(9) -0.0085(9)
  O3 0.0442(16) 0.083(2) 0.0551(18) -0.0065(16) -0.0019(13) -0.0254(17)
  O4 0.0652(19) 0.067(2) 0.0306(13) -0.0274(16) 0.0020(13) -0.0052(12)
  O5 0.0605(18) 0.070(2) 0.0445(16) 0.0075(16) 0.0181(14) -0.0032(15)
  N1 0.0410(15) 0.0388(16) 0.0295(14) -0.0008(13) -0.0049(11) -0.0030(12)
  N2 0.0449(17) 0.0406(15) 0.0276(14) -0.0010(14) 0.0007(12) 0.0021(12)
  C1 0.0338(16) 0.0274(15) 0.0261(14) -0.0032(12) -0.0007(12) -0.0027(12)
  C2 0.0429(18) 0.0309(17) 0.0297(16) 0.0021(14) -0.0028(13) -0.0066(13)
  C3 0.066(3) 0.051(2) 0.048(2) -0.021(2) -0.007(2) -0.001(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
  Co O2W 3_565 2.070(2) ?
  Co O2W . 2.070(2) y
  Co O2 3_565 2.096(2) ?
  Co O2 . 2.096(2) y
  Co O1W 3_565 2.134(2) ?
  Co O1W . 2.134(2) y
  O1W H1W1 . 0.86 ?
  O1W H2W1 . 0.82 ?
  O2W H1W2 . 0.85 ?
  O2W H2W2 . 0.85 ?
  O1 C1 . 1.245(4) y
  O2 C1 . 1.247(4) y
  O3 N2 . 1.252(4) y
  O4 N2 . 1.256(4) y
  O5 N2 . 1.220(4) y
  N1 C2 . 1.476(4) y
  N1 H1A . 0.89 ?
  N1 H1B . 0.89 ?
  N1 H1C . 0.89 ?
  C1 C2 . 1.535(4) y
  C2 C3 . 1.491(6) y
  C2 H2 . 0.98 ?
  C3 H3A . 0.96 ?
  C3 H3B . 0.96 ?
  C3 H3C . 0.96 ?