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#$Date: 2009-12-10 18:47:15 +0200 (Thu, 10 Dec 2009) $
#$Revision: 936 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011772.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_2011772
_journal_name_full               'Acta Crystallographica, Section C'
_journal_year                    2001
_journal_volume                  57
_journal_page_first              145
_journal_page_last               146
_publ_section_title
;
Tetrathioureamercury(II) tetrathiocyanatomanganate(II)
;
loop_
_publ_author_name
'Yu, Wen Tao'
'Wang, Xin Qiang'
'Xu, Dong'
'Lu, Meng Kai'
'Yuan, Duo Rong'
_chemical_formula_moiety         'C4 H16 Hg N8 S4 2+ , C4 Mn N4 S4 2-'
_chemical_formula_sum            'C8 H16 Hg Mn N12 S8'
_chemical_formula_iupac          '[Hg (C H4 N2 S)4] [Mn (N C S)4]'
_chemical_formula_weight         792.32
_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I -4'
_cell_length_a                   17.4297(8)
_cell_length_b                   17.4297(8)
_cell_length_c                   4.1754(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1268.46(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_exptl_crystal_density_diffrn    2.074
_diffrn_ambient_temperature      293(2)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
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 0 0.5 0.25 .03778(13) Uani d S 1 . . Hg
Mn1 0 0 0 .0526(7) Uani d S 1 . . Mn
C1 .1269(3) -0.0982(3) -0.382(2) .0416(14) Uani d . 1 . . C
C2 .1938(3) 0.4517(4) 0.4411(19) .0411(15) Uani d . 1 . . C
N1 .0793(3) -0.0646(3) -0.258(5) .0561(15) Uani d . 1 . . N
N2 .2657(3) 0.4714(4) 0.501(2) .061(2) Uani d . 1 . . N
H2A .3025 0.4411 0.4484 .073 Uiso calc R 1 . . H
H2B .2755 0.5144 0.5936 .073 Uiso calc R 1 . . H
N3 .1800(3) 0.3870(3) 0.303(3) .060(3) Uani d . 1 . . N
H3A .2174 0.3572 0.2507 .072 Uiso calc R 1 . . H
H3B .1335 0.3736 0.2622 .072 Uiso calc R 1 . . H
S1 .19485(12) -0.14458(13) -0.5666(7) .0599(5) Uani d . 1 . . S
S2 .12388(8) 0.51356(9) 0.5818(5) .0397(4) 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 .03218(14) .03218(14) .0490(2) 0 0 0
Mn1 .0330(5) .0330(5) .092(2) 0 0 0
C1 .035(3) .035(3) .054(4) -.006(2) -.007(3) .005(3)
C2 .029(2) .038(3) .056(4) .002(2) -.001(3) .016(3)
N1 .045(2) .046(2) .077(4) -.001(2) .007(7) .008(7)
N2 .025(2) .056(4) .102(6) .004(2) -.004(3) -.003(4)
N3 .035(2) .047(2) .098(8) .0108(19) -.008(4) -.019(5)
S1 .0491(9) .0570(10) .0736(14) -.0035(8) .0090(10) -.0125(11)
S2 .0284(6) .0365(7) .0542(10) .0003(5) -.0028(7) -.0025(7)
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 S2 7_455 2.5762(16) ?
Hg1 S2 . 2.5762(16) yes
Hg1 S2 2_565 2.5762(16) ?
Hg1 S2 8 2.5762(16) ?
Mn1 N1 4 2.083(12) ?
Mn1 N1 3 2.083(12) ?
Mn1 N1 . 2.083(12) yes
Mn1 N1 2 2.083(12) ?
C1 N1 . 1.141(13) yes
C1 S1 . 1.627(7) yes
C2 N3 . 1.291(10) yes
C2 N2 . 1.324(8) yes
C2 S2 . 1.729(7) yes