#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202450.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_2202450
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m1083
_journal_page_last  m1085
_publ_section_title
;
Aquabis(4-morpholinyldithiocarbamato)iron(III)
trifluoromethanesulfonate
;
loop_
_publ_author_name
  'Wu, Bei'
  'Taylor, Max R.'
  'Martin, Lisandra L.'
_chemical_formula_moiety  'C10 H18 Fe N2 O3 S4 1+, C F3 O3 S 1-'
_chemical_formula_sum  'C11 H18 F3 Fe1 N2 O6 S5'
_chemical_formula_iupac  '[Fe (C5 H8 N O S2)2 (H2 O)] C F3 S O3'
_chemical_formula_weight  547.44
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n m a'
_symmetry_space_group_name_Hall  -p_2ac_2n
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  1/2-x,-y,1/2+z
  1/2+x,1/2-y,1/2-z
  -x,1/2+y,-z
  -x,-y,-z
  1/2+x,+y,1/2-z
  1/2-x,1/2+y,1/2+z
  +x,1/2-y,+z
_cell_length_a  18.929(6)
_cell_length_b  10.197(3)
_cell_length_c  11.214(4)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  90.0
_cell_volume  2164.5(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  168
_exptl_crystal_density_diffrn  1.68
_diffrn_ambient_temperature  168
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
  F7a .1315(4) .2921(4) -.1701(4) .167(10) Uani ? ? .50000 ? ?
  F7b .0406(3) .3296(6) -.0597(6) .188(11) Uani ? ? .50000 ? ?
  F7c .0700(4) .1314(4) -.1009(7) .130(8) Uani ? ? .50000 ? ?
  C7 .0950(3) .25000 -.0772(4) .079(7) Uani ? ? 1.00000 ? ?
  O3a .1703(2) .3812(2) .0635(3) .117(8) Uani ? ? .50000 ? ?
  O3b .1061(2) .1924(4) .1426(3) .089(5) Uani ? ? .50000 ? ?
  O3c .2043(3) .1594(4) .0107(6) .072(5) Uani ? ? .50000 ? ?
  S3 .14978(8) .25000 .05120(14) .0447(9) Uani ? ? 1.00000 ? ?
  Fe .07070(3) .25000 .48871(6) .0219(4) Uani ? ? 1.00000 ? ?
  S1 .16273(5) .38901(8) .45124(8) .0262(5) Uani ? ? 1.00000 ? ?
  S2 .00247(5) .38877(9) .60008(8) .0268(5) Uani ? ? 1.00000 ? ?
  N1 .2750(2) .25000 .3714(4) .026(2) Uani ? ? 1.00000 ? ?
  N2 -.0819(2) .25000 .7474(3) .025(2) Uani ? ? 1.00000 ? ?
  O1 .3858(2) .25000 .2041(3) .042(2) Uani ? ? 1.00000 ? ?
  O2 -.2175(2) .25000 .8529(4) .042(2) Uani ? ? 1.00000 ? ?
  O3 .02481(18) .25000 .3267(3) .039(2) Uani ? ? 1.00000 ? ?
  C1 .2108(3) .25000 .4170(4) .023(3) Uani ? ? 1.00000 ? ?
  C2 .31528(19) .3698(4) .3486(3) .032(2) Uani ? ? 1.00000 ? ?
  C3 .3443(2) .3658(4) .2209(4) .038(2) Uani ? ? 1.00000 ? ?
  C4 -.0341(3) .25000 .6630(4) .022(3) Uani ? ? 1.00000 ? ?
  C5 -.1116(2) .3709(3) .7993(3) .031(2) Uani ? ? 1.00000 ? ?
  C6 -.1918(2) .3646(4) .7945(4) .040(2) Uani ? ? 1.00000 ? ?
  H2a .3535 .3759 .4034 .041 Uiso ? ? 1.00000 ? ?
  H2b .2855 .4445 .3576 .041 Uiso ? ? 1.00000 ? ?
  H3a .3060 .3655 .1660 .049 Uiso ? ? 1.00000 ? ?
  H3b .3729 .4409 .2071 .049 Uiso ? ? 1.00000 ? ?
  H5a -.0954 .4447 .7554 .040 Uiso ? ? 1.00000 ? ?
  H5b -.0968 .3787 .8801 .040 Uiso ? ? 1.00000 ? ?
  H6a -.2108 .4401 .8324 .049 Uiso ? ? 1.00000 ? ?
  H6b -.2064 .3632 .7133 .049 Uiso ? ? 1.00000 ? ?
  H3 .0497 .2500 .2555 .057 Uiso ? ? 1.00000 ? ?
  H3' -.0240 .2500 .3216 .057 Uiso ? ? 1.00000 ? ?
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
  F7a .242(11) .190(16) .068(4) .019(9) -.022(5) .067(7)
  F7b .093(7) .169(10) .301(16) .080(7) -.117(9) -.058(10)
  F7c .091(7) .144(9) .154(8) -.011(6) -.064(6) -.075(8)
  C7 .083(7) .086(7) .069(6) .00000 -.013(5) .00000
  O3a .117(8) .025(4) .209(12) .018(5) -.075(8) -.064(5)
  O3b .161(8) .045(4) .060(4) .022(4) .052(5) .011(3)
  O3c .068(5) .031(4) .117(7) .017(3) -.016(5) -.016(4)
  S3 .0472(10) .0545(10) .0326(8) .00000 -.0069(7) .00000
  Fe .0198(4) .0237(4) .0224(4) .00000 .0031(3) .00000
  S1 .0237(5) .0219(5) .0331(5) .0003(4) .0040(4) .0008(4)
  S2 .0300(5) .0196(4) .0306(5) .0004(4) .0096(4) .0033(4)
  N1 .028(2) .023(2) .027(2) .00000 .007(2) .00000
  N2 .032(2) .018(2) .025(2) .00000 .0086(19) .00000
  O1 .029(2) .048(3) .047(2) .00000 .0160(19) .00000
  O2 .042(2) .030(2) .053(3) .00000 .027(2) .00000
  O3 .025(2) .067(3) .027(2) .00000 -.0021(16) .00000
  C1 .024(3) .025(3) .019(3) .00000 .000(2) .00000
  C2 .023(2) .031(2) .043(2) -.0028(16) .0015(17) .0013(18)
  C3 .028(2) .042(2) .045(3) -.0027(19) .0046(18) .011(2)
  C4 .023(3) .023(3) .019(3) .00000 .003(2) .00000
  C5 .040(2) .019(2) .035(2) .0012(17) .0126(18) -.0036(16)
  C6 .043(2) .029(2) .047(2) .0074(19) .017(2) .001(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  F7a C7 . . 1.322(7) ?
  F7b C7 . . 1.326(7) ?
  F7c C7 . . 1.325(5) ?
  C7 S3 . . 1.775(5) ?
  O3a S3 . . 1.400(3) ?
  O3b S3 . . 1.441(4) ?
  O3c S3 . . 1.457(5) ?
  Fe O3 . . 2.013(4) y
  Fe S1 . . 2.2849(11) y
  Fe S2 . . 2.2870(11) y
  S1 C1 . . 1.727(3) ?
  S2 C4 . . 1.726(3) ?
  N1 C1 . . 1.318(6) ?
  N1 C2 . . 1.463(4) ?
  N2 C4 . . 1.309(6) ?
  N2 C5 . . 1.475(4) ?
  O1 C3 . . 1.431(4) ?
  O2 C6 . . 1.425(5) ?
  O3 H3' . . .925 ?
  O3 H3 . . .927 ?
  C2 H2a . . .950 ?
  C2 H2b . . .952 ?
  C2 C3 . . 1.534(6) ?
  C3 H3b . . .950 ?
  C3 H3a . . .952 ?
  C5 H5a . . .949 ?
  C5 H5b . . .952 ?
  C5 C6 . . 1.520(6) ?
  C6 H6a . . .950 ?
  C6 H6b . . .952 ?