#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2014719.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_2014719
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2005
_journal_volume  61
_journal_page_first  m1
_journal_page_last  m3
_publ_section_title
;
Bis(acesulfamato)tetraaquacobalt(II)
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  "\.I\,cbudak, Hasan"
  'Bulut, Ahmet'
  "\,Cetin, Naziye"
  'Kazak, Canan'
_chemical_name_common
;
Bis(acesulfamato)tetraaquacobalt(II)
;
_chemical_formula_moiety  'C8 H16 Co N2 O12 S2'
_chemical_formula_sum  'C8 H16 Co N2 O12 S2'
_chemical_formula_iupac  '[Co (C4 H4 N O4 S)2 (H2 O)4]'
_chemical_formula_weight  455.28
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  13.2321(14)
_cell_length_b  8.9874(6)
_cell_length_c  13.9519(15)
_cell_angle_alpha  90.00
_cell_angle_beta  103.854(8)
_cell_angle_gamma  90.00
_cell_volume  1610.9(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.877
_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
  C1 0.35857(17) 0.0802(2) 0.02858(16) 0.0284(5) Uani d . 1 . . C
  C2 0.26472(18) 0.0853(3) -0.05037(17) 0.0340(5) Uani d . 1 . . C
  H2 0.2642 0.1471 -0.1040 0.041 Uiso calc R 1 . . H
  C3 0.18027(18) 0.0078(3) -0.05076(17) 0.0322(5) Uani d . 1 . . C
  C4 0.0832(2) 0.0008(3) -0.1292(2) 0.0470(7) Uani d . 1 . . C
  H4A 0.0904 0.0609 -0.1841 0.070 Uiso calc R 1 . . H
  H4B 0.0264 0.0374 -0.1041 0.070 Uiso calc R 1 . . H
  H4C 0.0698 -0.1004 -0.1504 0.070 Uiso calc R 1 . . H
  N1 0.35994(14) 0.0053(2) 0.11368(14) 0.0298(4) Uani d . 1 . . N
  O1 0.43932(12) 0.14231(19) 0.01671(12) 0.0376(4) Uani d . 1 . . O
  O2 0.17748(13) -0.0866(2) 0.02721(13) 0.0422(4) Uani d . 1 . . O
  O3 0.26230(14) -0.1852(2) 0.18210(15) 0.0543(5) Uani d . 1 . . O
  O4 0.20238(15) 0.0697(2) 0.17197(15) 0.0532(5) Uani d . 1 . . O
  O5 0.55118(14) -0.1749(2) 0.17469(13) 0.0360(4) Uani d D 1 . . O
  O6 0.57325(17) 0.1511(2) 0.18566(17) 0.0499(5) Uani d . 1 . . O
  Co1 0.5000 -0.00522(5) 0.2500 0.02744(16) Uani d S 1 . . Co
  S1 0.25144(4) -0.04628(7) 0.13242(4) 0.03036(18) Uani d . 1 . . S
  H6A 0.545(3) 0.155(3) 0.130(2) 0.052(10) Uiso d . 1 . . H
  H6B 0.632(3) 0.175(4) 0.196(3) 0.083(13) Uiso d . 1 . . H
  H5A 0.550(3) -0.164(4) 0.1185(15) 0.066(11) Uiso d D 1 . . H
  H5B 0.6028(18) -0.222(3) 0.201(2) 0.059(10) Uiso d 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
  C1 0.0266(11) 0.0330(13) 0.0255(12) -0.0006(9) 0.0062(9) -0.0009(9)
  C2 0.0330(12) 0.0443(14) 0.0235(12) -0.0015(10) 0.0047(10) 0.0048(10)
  C3 0.0305(11) 0.0374(13) 0.0265(12) 0.0007(10) 0.0025(9) -0.0014(10)
  C4 0.0334(13) 0.0621(18) 0.0383(15) -0.0077(12) -0.0054(11) -0.0014(13)
  N1 0.0228(9) 0.0407(11) 0.0243(9) -0.0051(8) 0.0021(7) 0.0032(8)
  O1 0.0281(8) 0.0569(11) 0.0280(9) -0.0092(7) 0.0071(7) 0.0057(8)
  O2 0.0342(9) 0.0520(11) 0.0350(10) -0.0149(8) -0.0024(8) 0.0051(8)
  O3 0.0369(10) 0.0553(12) 0.0626(13) -0.0136(9) -0.0041(9) 0.0280(10)
  O4 0.0426(10) 0.0657(13) 0.0576(13) -0.0033(9) 0.0246(10) -0.0145(10)
  O5 0.0349(10) 0.0491(11) 0.0251(9) 0.0079(8) 0.0095(8) 0.0002(8)
  O6 0.0366(11) 0.0641(13) 0.0411(13) -0.0201(9) -0.0063(9) 0.0170(10)
  Co1 0.0256(2) 0.0323(3) 0.0248(2) 0.000 0.00681(17) 0.000
  S1 0.0240(3) 0.0388(3) 0.0268(3) -0.0052(2) 0.0031(2) 0.0045(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
  C1 O1 . 1.251(3) y
  C1 N1 . 1.361(3) y
  C1 C2 . 1.450(3) y
  C2 C3 . 1.315(3) y
  C2 H2 . 0.9300 ?
  C3 O2 . 1.387(3) ?
  C3 C4 . 1.475(3) ?
  C4 H4A . 0.9600 ?
  C4 H4B . 0.9600 ?
  C4 H4C . 0.9600 ?
  N1 S1 . 1.5887(18) y
  N1 Co1 . 2.3180(19) y
  O2 S1 . 1.5987(18) y
  O3 S1 . 1.4188(18) y
  O4 S1 . 1.409(2) y
  O5 Co1 . 2.0567(18) y
  O5 H5A . 0.787(18) ?
  O5 H5B . 0.814(18) ?
  O6 Co1 . 2.0338(19) y
  O6 H6A . 0.78(3) ?
  O6 H6B . 0.79(4) ?
  Co1 O6 2_655 2.0338(19) ?
  Co1 O5 2_655 2.0567(18) ?
  Co1 N1 2_655 2.3180(19) ?
_cod_database_code 2014719