data_2011507
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1305
_journal_page_last  1307
_publ_section_title
;
  Polymeric diaquatetra-\m-thiocyanato-manganese(II)mercury(II)]
bis(N,N-dimethylacetamide) solvate
;
loop_
_publ_author_name
  'Wang, Xin Qiang'
  'Yu, Wen Tao'
  'Xu, Dong'
  'Lu, Meng Kai'
  'Yuan, Duo Rong'
  'Liu, Jiu Rong'
  'Lu, Guang Tian'
_chemical_formula_moiety  'C12 H22 Hg Mn N6 O4 S4'
_chemical_formula_sum  'C12 H22 Hg Mn N6 O4 S4'
_chemical_formula_iupac  '[MnHg(SCN)4 (H2 O)2 ].2C4 H9 NO'
_chemical_formula_weight  698.17
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'P -4'
_symmetry_space_group_name_Hall  'P -4'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, z'
  'y, -x, -z'
  '-y, x, -z'
_cell_length_a  12.2436(6)
_cell_length_b  12.2436(6)
_cell_length_c  8.0708(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1209.86(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.916
_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  .0000  .0000  .0000  .03518(19) Uani d S 1 . . Hg
  Hg2  .5000  .5000  .0000  .0375(2) Uani d S 1 . . Hg
  Mn1  .5000  .0000  .04203(13)  .0287(2) Uani d S 1 . . Mn
  S1  .12116(19)  .13464(18)  .1524(4)  .0577(8) Uani d . 1 . . S
  S2  .6154(2)  .37695(18)  .1799(5)  .0723(10) Uani d . 1 . . S
  O1  .5000  .0000  -.2246(7)  .0494(16) Uani d SD 1 . . O
  O2  .5000  .0000  .3157(7)  .0472(15) Uani d SD 1 . . O
  O3  .1159(5)  .3758(5)  .4606(6)  .0597(16) Uani d . 1 . . O
  N1  .3270(5)  .0583(5)  .0518(12)  .044(2) Uani d . 1 . . N
  N2  .5548(6)  .1713(6)  .0658(12)  .051(3) Uani d . 1 . . N
  N3  .2233(6)  .2374(5)  .5356(8)  .0486(19) Uani d . 1 . . N
  C1  .2421(6)  .0872(6)  .0891(15)  .038(2) Uani d . 1 . . C
  C2  .5777(7)  .2562(7)  .1121(15)  .044(2) Uani d . 1 . . C
  C3  .2028(8)  .3236(6)  .4457(14)  .051(2) Uani d . 1 . . C
  C4  .2933(7)  .3632(8)  .3312(12)  .079(3) Uani d . 1 . . C
  H4A  .3164  .3043  .2610  .119 Uiso calc R 1 . . H
  H4B  .3541  .3882  .3962  .119 Uiso calc R 1 . . H
  H4C  .2665  .4222  .2642  .119 Uiso calc R 1 . . H
  C5  .1348(7)  .1968(7)  .6383(11)  .068(3) Uani d . 1 . . C
  H5A  .1588  .1331  .6973  .102 Uiso calc R 1 . . H
  H5B  .0736  .1782  .5694  .102 Uiso calc R 1 . . H
  H5C  .1135  .2522  .7159  .102 Uiso calc R 1 . . H
  C6  .3236(8)  .1749(7)  .5178(17)  .077(4) Uani d . 1 . . C
  H6A  .3228  .1146  .5939  .116 Uiso calc R 1 . . H
  H6B  .3851  .2210  .5412  .116 Uiso calc R 1 . . H
  H6C  .3291  .1477  .4065  .116 Uiso calc R 1 . . H
  H2  .453(6)  -.042(7)  .362(8)  .08(3) Uiso d D 1 . . H
  H1  .454(8)  -.027(11)  -.293(8)  .11(4) 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
  Hg1  .0292(2)  .0292(2)  .0471(5)  .000  .000  .000
  Hg2  .0318(2)  .0318(2)  .0488(5)  .000  .000  .000
  Mn1  .0301(10)  .0227(9)  .0333(6)  -.0010(10)  .000  .000
  S1  .0351(11)  .0581(12)  .080(2)  .0096(10)  -.0144(13)  -.0378(14)
  S2  .1042(19)  .0260(10)  .087(2)  -.0077(12)  -.0596(19)  .0043(13)
  O1  .051(6)  .066(7)  .030(3)  -.028(7)  .000  .000
  O2  .039(6)  .067(7)  .035(3)  -.016(7)  .000  .000
  O3  .066(3)  .068(4)  .045(3)  .033(3)  .005(3)  .006(3)
  N1  .030(3)  .045(4)  .059(7)  -.006(3)  -.004(4)  -.007(5)
  N2  .054(4)  .032(4)  .065(8)  -.016(4)  -.008(5)  .009(4)
  N3  .052(4)  .049(4)  .045(5)  .017(3)  -.002(3)  -.006(3)
  C1  .027(4)  .036(4)  .050(6)  -.007(3)  -.012(4)  .004(4)
  C2  .044(5)  .043(5)  .044(5)  -.009(4)  -.016(4)  .017(4)
  C3  .069(5)  .035(4)  .048(5)  .007(4)  -.011(5)  -.011(4)
  C4  .079(6)  .084(7)  .075(7)  -.021(6)  .023(6)  .014(6)
  C5  .075(6)  .067(5)  .062(6)  -.006(5)  .006(5)  .022(5)
  C6  .076(6)  .066(6)  .090(9)  .047(5)  -.035(7)  -.040(6)
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 S1 . 2.536(2) y
  Hg1 S1 3 2.536(2) ?
  Hg1 S1 4 2.536(2) ?
  Hg1 S1 2 2.536(2) ?
  Hg2 S2 3_565 2.525(3) ?
  Hg2 S2 . 2.525(3) y
  Hg2 S2 4_655 2.525(3) ?
  Hg2 S2 2_665 2.525(3) ?
  Mn1 O1 . 2.152(6) y
  Mn1 O2 . 2.209(6) y
  Mn1 N2 . 2.211(7) y
  Mn1 N2 2_655 2.211(7) ?
  Mn1 N1 2_655 2.236(6) ?
  Mn1 N1 . 2.236(6) y
  S1 C1 . 1.671(8) y
  S2 C2 . 1.643(9) y
  O3 C3 . 1.247(10) y
  N1 C1 . 1.139(8) y
  N2 C2 . 1.139(9) y
  N3 C3 . 1.304(10) y
  N3 C5 . 1.452(9) y
  N3 C6 . 1.455(9) y
  C3 C4 . 1.523(13) y