#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014330.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_2014330
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2006
_journal_volume  62
_journal_page_first  m22
_journal_page_last  m26
_publ_section_title
;
Compounds of glycine with metal sulfates and thiosulfates: glycine cobalt
sulfate pentahydrate, glycine sodium thiosulfate dihydrate and glycine
potassium thiosulfate
;
loop_
_publ_author_name
  'Michel Fleck'
  'Ladislav Bohat\'y'
_chemical_name_common  'glycin cobalt sulphate pentahydrate'
_chemical_formula_moiety  'H12 Co1 O6 2+, C4 H18 Co1 N2 O8 2+, 2O4 S 2-'
_chemical_formula_sum  'C4 H30 Co2 N2 O22 S2'
_chemical_formula_iupac  '[Co (H2 O)6] [Co (C2 H5 N O2)2 (H2 O)4] (S O4)2'
_chemical_formula_weight  640.28
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  5.9700(10)
_cell_length_b  6.7750(10)
_cell_length_c  13.335(3)
_cell_angle_alpha  85.23(3)
_cell_angle_beta  83.31(3)
_cell_angle_gamma  83.22(3)
_cell_volume  530.62(17)
_cell_formula_units_Z  1
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.004
_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
  Co1 0.5000 0.0000 0.0000 0.01566(6) Uani d S 1 . . Co
  O1W 0.54763(15) 0.23385(14) 0.08030(9) 0.0351(2) Uani d . 1 . . O
  H1W1 0.4630 0.3239 0.0902 0.042 Uiso d R 1 . . H
  H2W1 0.6680 0.2499 0.0923 0.042 Uiso d R 1 . . H
  O2W 0.20748(14) 0.15817(13) -0.05029(7) 0.02450(17) Uani d . 1 . . O
  H1W2 0.2180 0.2500 -0.0908 0.029 Uiso d R 1 . . H
  H2W2 0.1190 0.1960 -0.0007 0.029 Uiso d R 1 . . H
  O3W 0.29385(15) -0.10454(13) 0.13058(7) 0.02451(17) Uani d . 1 . . O
  H1W3 0.2561 -0.2200 0.1317 0.029 Uiso d R 1 . . H
  H2W3 0.1791 -0.0280 0.1437 0.029 Uiso d R 1 . . H
  Co2 0.5000 0.5000 0.5000 0.01567(6) Uani d S 1 . . Co
  O1 0.97249(16) 0.82634(18) 0.38482(9) 0.0405(3) Uani d . 1 . . O
  O2 0.64348(15) 0.77729(13) 0.47608(6) 0.02304(17) Uani d . 1 . . O
  O4W 0.19176(14) 0.65457(15) 0.53687(7) 0.02818(19) Uani d . 1 . . O
  H1W4 0.1141 0.6960 0.4921 0.034 Uiso d R 1 . . H
  H2W4 0.1071 0.6390 0.5888 0.034 Uiso d R 1 . . H
  O5W 0.43859(14) 0.53851(14) 0.34563(6) 0.02478(18) Uani d . 1 . . O
  H1W5 0.5420 0.5300 0.3010 0.030 Uiso d R 1 . . H
  H2W5 0.3350 0.4940 0.3282 0.030 Uiso d R 1 . . H
  N1 0.39389(18) 0.99860(17) 0.34518(8) 0.0264(2) Uani d . 1 . . N
  H1N 0.3660 1.0420 0.4093 0.032 Uiso d R 1 . . H
  H2N 0.3390 0.8900 0.3421 0.032 Uiso d R 1 . . H
  H3N 0.3250 1.0830 0.3057 0.032 Uiso d R 1 . . H
  C1 0.76362(19) 0.84857(17) 0.39963(9) 0.0206(2) Uani d . 1 . . C
  C2 0.6424(2) 0.97830(19) 0.31948(9) 0.0244(2) Uani d . 1 . . C
  H1C 0.6950 1.1093 0.3129 0.029 Uiso calc R 1 . . H
  H2C 0.6799 0.9200 0.2548 0.029 Uiso calc R 1 . . H
  S1 0.01339(4) 0.41135(4) 0.187221(19) 0.01505(6) Uani d . 1 . . S
  O1S 0.09684(15) 0.34647(14) 0.28635(7) 0.02613(18) Uani d . 1 . . O
  O2S 0.18447(15) 0.51719(13) 0.12291(7) 0.02591(18) Uani d . 1 . . O
  O3S -0.02773(14) 0.23353(13) 0.13789(7) 0.02426(17) Uani d . 1 . . O
  O4S -0.20125(14) 0.54266(13) 0.20217(7) 0.02488(18) Uani d . 1 . . O
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 0.01402(9) 0.01463(10) 0.01847(10) -0.00038(7) -0.00293(7) -0.00207(7)
  O1W 0.0186(4) 0.0282(5) 0.0628(7) 0.0016(3) -0.0108(4) -0.0249(5)
  O2W 0.0217(4) 0.0266(4) 0.0226(4) 0.0065(3) -0.0023(3) 0.0010(3)
  O3W 0.0236(4) 0.0209(4) 0.0279(4) -0.0032(3) 0.0012(3) -0.0002(3)
  Co2 0.01228(9) 0.01925(10) 0.01489(10) -0.00075(7) -0.00090(7) 0.00010(7)
  O1 0.0175(4) 0.0558(7) 0.0442(6) -0.0010(4) -0.0030(4) 0.0159(5)
  O2 0.0257(4) 0.0229(4) 0.0206(4) -0.0060(3) -0.0016(3) 0.0017(3)
  O4W 0.0168(4) 0.0392(5) 0.0248(4) 0.0060(3) 0.0014(3) 0.0016(4)
  O5W 0.0186(4) 0.0398(5) 0.0170(4) -0.0077(3) -0.0014(3) -0.0027(3)
  N1 0.0225(5) 0.0293(5) 0.0268(5) 0.0026(4) -0.0076(4) 0.0012(4)
  C1 0.0195(5) 0.0202(5) 0.0222(5) -0.0029(4) -0.0034(4) 0.0006(4)
  C2 0.0222(5) 0.0272(6) 0.0229(5) -0.0029(4) -0.0030(4) 0.0044(4)
  S1 0.01277(11) 0.01520(11) 0.01667(12) -0.00067(8) -0.00031(8) -0.00108(9)
  O1S 0.0259(4) 0.0316(5) 0.0207(4) 0.0007(3) -0.0070(3) 0.0001(3)
  O2S 0.0213(4) 0.0195(4) 0.0343(5) -0.0044(3) 0.0083(3) 0.0004(3)
  O3S 0.0220(4) 0.0224(4) 0.0300(4) -0.0045(3) -0.0024(3) -0.0089(3)
  O4S 0.0183(4) 0.0264(4) 0.0260(4) 0.0066(3) 0.0036(3) 0.0005(3)
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 O1W . 2.0487(10) ?
  Co1 O1W 2_655 2.0487(10) ?
  Co1 O2W 2_655 2.0879(10) ?
  Co1 O2W . 2.0879(10) ?
  Co1 O3W . 2.1330(11) ?
  Co1 O3W 2_655 2.1330(11) ?
  O1W H1W1 . 0.7552 ?
  O1W H2W1 . 0.7762 ?
  O2W H1W2 . 0.7925 ?
  O2W H2W2 . 0.8350 ?
  O3W H1W3 . 0.8377 ?
  O3W H2W3 . 0.8199 ?
  Co2 O4W 2_666 2.0358(11) ?
  Co2 O4W . 2.0358(11) ?
  Co2 O5W . 2.1222(10) ?
  Co2 O5W 2_666 2.1222(10) ?
  Co2 O2 2_666 2.1404(10) ?
  Co2 O2 . 2.1404(10) ?
  O1 C1 . 1.2328(15) ?
  O2 C1 . 1.2714(14) ?
  O4W H1W4 . 0.8103 ?
  O4W H2W4 . 0.8155 ?
  O5W H1W5 . 0.8064 ?
  O5W H2W5 . 0.7851 ?
  N1 C2 . 1.4758(16) ?
  N1 H1N . 0.9178 ?
  N1 H2N . 0.8460 ?
  N1 H3N . 0.8474 ?
  C1 C2 . 1.5207(17) ?
  C2 H1C . 0.9700 ?
  C2 H2C . 0.9700 ?
  S1 O2S . 1.4695(10) ?
  S1 O4S . 1.4744(10) ?
  S1 O3S . 1.4776(9) ?
  S1 O1S . 1.4812(10) ?