#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011004.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_2011004
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_chemical_formula_moiety  '[MnHg(NCS)4 (C3 H8 O2 )]'
_chemical_formula_sum  'C7 H8 Hg Mn N4 O2 S4'
_chemical_formula_weight  563.94
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P c a 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z+1/2'
  'x+1/2, -y, z'
  '-x+1/2, y, z+1/2'
_cell_length_a  16.2046(16)
_cell_length_b  7.2974(5)
_cell_length_c  13.5090(14)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1597.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.345
_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
  Hg1  .74555(2)  .36055(6)  .27674(5)  .05205(18) Uani d . 1 . . Hg
  Mn1  .46540(10)  .1386(2)  .5205(2)  .0401(4) Uani d . 1 . . Mn
  S1  .60068(16)  .4586(5)  .2391(3)  .0554(7) Uani d . 1 . . S
  O1  .4090(5)  -.0821(11)  .4263(6)  .055(2) Uani d . 1 . . O
  H1A  .3886  -.0349  .3770  .066 Uiso calc R 1 . . H
  O2  .5553(5)  -.0972(10)  .5246(11)  .056(2) Uani d . 1 . . O
  N1  .5284(6)  .2417(15)  .3874(7)  .053(2) Uani d . 1 . . N
  N2  .3691(7)  .3410(14)  .4957(8)  .059(3) Uani d . 1 . . N
  N3  .3876(6)  .0339(15)  .6429(8)  .062(3) Uani d . 1 . . N
  N4  .5503(5)  .2907(14)  .6137(8)  .049(2) Uani d . 1 . . N
  C1  .5589(6)  .3290(14)  .3260(8)  .042(2) Uani d . 1 . . C
  C2  .3211(7)  .4565(16)  .4856(8)  .046(2) Uani d . 1 . . C
  C3  .3300(7)  .0092(15)  .6872(9)  .048(2) Uani d . 1 . . C
  C4  .5891(6)  .3954(14)  .6563(8)  .042(2) Uani d . 1 . . C
  C5  .4697(9)  -.214(2)  .3969(10)  .070(4) Uani d . 1 . . C
  H5A  .5041  -.1628  .3450  .084 Uiso calc R 1 . . H
  H5B  .4426  -.3223  .3709  .084 Uiso calc R 1 . . H
  C6  .5205(10)  -.2635(18)  .4811(12)  .079(4) Uani d . 1 . . C
  H6A  .5646  -.3444  .4601  .095 Uiso calc R 1 . . H
  H6B  .4874  -.3276  .5300  .095 Uiso calc R 1 . . H
  C7  .6398(7)  -.0798(18)  .5074(14)  .075(4) Uani d . 1 . . C
  H7A  .6656  -.1977  .5133  .113 Uiso calc R 1 . . H
  H7B  .6632  .0026  .5551  .113 Uiso calc R 1 . . H
  H7C  .6487  -.0325  .4420  .113 Uiso calc R 1 . . H
  S3  .24565(17)  -.0155(5)  .7570(3)  .0631(12) Uani d . 1 . . S
  S2  .25328(17)  .6239(5)  .4751(3)  .0553(8) Uani d . 1 . . S
  S4  .64088(17)  .5579(4)  .7156(2)  .0485(6) Uani d . 1 . . S
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
  Hg1  .0366(2)  .0622(3)  .0574(3)  -.00611(16)  .0037(3)  -.0139(3)
  Mn1  .0388(8)  .0376(7)  .0439(8)  -.0022(6)  -.0006(8)  .0009(9)
  S1  .0425(13)  .0665(18)  .0571(16)  .0070(13)  .0049(12)  .0207(15)
  O1  .053(5)  .054(5)  .059(5)  .001(4)  -.013(4)  -.004(4)
  O2  .047(4)  .046(4)  .077(5)  .010(3)  -.005(6)  -.015(6)
  N1  .049(5)  .060(6)  .050(5)  -.005(5)  .008(4)  .005(5)
  N2  .058(6)  .060(6)  .059(6)  .003(5)  .010(5)  .016(5)
  N3  .068(6)  .057(6)  .061(7)  -.010(5)  .014(5)  .012(5)
  N4  .044(4)  .047(5)  .057(6)  .000(4)  -.009(4)  -.014(5)
  C1  .032(4)  .049(6)  .046(6)  .009(4)  .003(4)  .000(5)
  C2  .046(5)  .055(7)  .037(5)  .011(5)  .000(5)  .005(5)
  C3  .052(6)  .039(5)  .053(6)  .000(5)  .005(5)  .014(5)
  C4  .037(4)  .048(6)  .041(5)  .007(4)  .004(4)  .003(5)
  C5  .093(11)  .060(8)  .058(8)  -.020(8)  -.006(7)  -.016(7)
  C6  .111(13)  .034(6)  .092(11)  -.003(7)  -.013(10)  .001(7)
  C7  .046(6)  .069(8)  .111(13)  -.004(6)  .013(7)  .011(9)
  S3  .0594(17)  .0560(16)  .074(3)  .0067(12)  .0201(16)  .0162(18)
  S2  .0575(19)  .064(2)  .0440(17)  .0210(16)  .0023(12)  .0045(13)
  S4  .0495(13)  .0426(14)  .0533(15)  .0047(11)  -.0088(12)  -.0069(13)
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
  Hg1 S4 4_654 2.479(3) y
  Hg1 S1 . 2.506(3) y
  Hg1 S3 2_654 2.536(4) y
  Hg1 S2 3_565 2.685(4) y
  Mn1 N4 . 2.169(9) y
  Mn1 N2 . 2.174(11) y
  Mn1 N1 . 2.200(10) y
  Mn1 N3 . 2.215(10) y
  Mn1 O1 . 2.247(8) y
  Mn1 O2 . 2.255(7) y
  S1 C1 . 1.652(11) ?
  O1 C5 . 1.432(17) ?
  O2 C7 . 1.395(14) ?
  O2 C6 . 1.461(16) ?
  N1 C1 . 1.157(13) ?
  N2 C2 . 1.155(14) ?
  N3 C3 . 1.124(13) ?
  N4 C4 . 1.145(13) ?
  C2 S2 . 1.649(11) ?
  C3 S3 . 1.670(11) ?
  C4 S4 . 1.659(11) ?
  C5 C6 . 1.451(18) ?
  S3 Hg1 2_655 2.536(4) ?
  S2 Hg1 3_465 2.685(4) ?
  S4 Hg1 4_655 2.479(3) ?
_cod_database_code 2011004