data_2010721
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  272
_journal_page_last  273
_publ_section_title
;
A new cluster complex, (NH~4~)~6~[Mo~4~Se~4~(CN)~12~].6H~2~O,
containing a tetranuclear mixed-valence molybdenum core
;
loop_
_publ_author_name
  'Virovets, Alexander V.'
  'Fedin, Vladimir P.'
  'Samsonenko, Denis G.'
  'Clegg, William'
_chemical_formula_sum  'C12 H36 Mo4 N18 O6 Se4'
_chemical_formula_structural  '(N H4)6 [Mo4 Se4 (C N)12] , 6H2 O'
_chemical_formula_iupac  '(N H4)6 [Mo4 Se4 (C N)12] , 6H2 O'
_chemical_formula_weight  1228.19
_symmetry_cell_setting  cubic
_symmetry_space_group_name_H-M  'P n -3 m'
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z'
  '-x+1/2, y, -z+1/2'
  'x, -y+1/2, -z+1/2'
  'z, x, y'
  'z, -x+1/2, -y+1/2'
  '-z+1/2, -x+1/2, y'
  '-z+1/2, x, -y+1/2'
  'y, z, x'
  '-y+1/2, z, -x+1/2'
  'y, -z+1/2, -x+1/2'
  '-y+1/2, -z+1/2, x'
  'y+1/2, x+1/2, -z'
  '-y, -x, -z'
  'y+1/2, -x, z+1/2'
  '-y, x+1/2, z+1/2'
  'x+1/2, z+1/2, -y'
  '-x, z+1/2, y+1/2'
  '-x, -z, -y'
  'x+1/2, -z, y+1/2'
  'z+1/2, y+1/2, -x'
  'z+1/2, -y, x+1/2'
  '-z, y+1/2, x+1/2'
  '-z, -y, -x'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z'
  'x-1/2, -y, z-1/2'
  '-x, y-1/2, z-1/2'
  '-z, -x, -y'
  '-z, x-1/2, y-1/2'
  'z-1/2, x-1/2, -y'
  'z-1/2, -x, y-1/2'
  '-y, -z, -x'
  'y-1/2, -z, x-1/2'
  '-y, z-1/2, x-1/2'
  'y-1/2, z-1/2, -x'
  '-y-1/2, -x-1/2, z'
  'y, x, z'
  '-y-1/2, x, -z-1/2'
  'y, -x-1/2, -z-1/2'
  '-x-1/2, -z-1/2, y'
  'x, -z-1/2, -y-1/2'
  'x, z, y'
  '-x-1/2, z, -y-1/2'
  '-z-1/2, -y-1/2, x'
  '-z-1/2, y, -x-1/2'
  'z, -y-1/2, -x-1/2'
  'z, y, x'
_cell_length_a  12.1800(10)
_cell_length_b  12.1800(10)
_cell_length_c  12.1800(10)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1806.9(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  160(2)
_exptl_crystal_density_diffrn  2.257
_diffrn_ambient_temperature  160(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
  Mo1  .33379(12)  .33379(12)  .16621(12)  .0184(7) Uani d S 1 . . Mo
  Se1  .13358(15)  .36642(15)  .13358(15)  .0191(7) Uani d S 1 . . Se
  C1  .3450(11)  .5115(16)  .1550(11)  .031(4) Uani d S 1 . . C
  N1  .3495(12)  .6041(14)  .1505(12)  .046(5) Uani d S 1 . . N
  O1  .1056(9)  .6695(14)  .1056(9)  .033(3) Uani d SPD  .50 . . O
  N2  .1056(9)  .6695(14)  .1056(9)  .033(3) Uani d SP  .50 . . N
  H1  .117(11)  .749(4)  .117(11)  .030 Uiso d SD 1 . . H
  H2  .029(9)  .64(2)  .116(9)  .030 Uiso d PD  .50 . . H
  H3  .159(4)  .641(15)  .159(4)  .030 Uiso d SD 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
  Mo1  .0184(7)  .0184(7)  .0184(7)  -.0006(6)  .0006(6)  .0006(6)
  Se1  .0191(7)  .0191(7)  .0191(7)  .0005(7)  -.0005(7)  .0005(7)
  C1  .031(6)  .032(10)  .031(6)  -.013(5)  .005(8)  .013(5)
  N1  .057(8)  .024(9)  .057(8)  .006(6)  .005(11)  -.006(6)
  O1  .035(5)  .028(8)  .035(5)  -.001(5)  -.002(7)  -.001(5)
  N2  .035(5)  .028(8)  .035(5)  -.001(5)  -.002(7)  -.001(5)
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
  Mo1 Mo1 2 2.886(4) yes
  Mo1 Mo1 3 2.887(4) no
  Mo1 Mo1 4 2.887(4) no
  Mo1 Se1 . 2.502(3) yes
  Mo1 Se1 2 2.502(3) no
  Mo1 Se1 3 2.503(3) no
  Mo1 C1 . 2.17(2) yes
  Mo1 C1 8 2.17(2) no
  Mo1 C1 11 2.17(2) no
  Se1 Mo1 2 2.502(3) no
  Se1 Mo1 3 2.502(3) no
  C1 N1 . 1.13(2) yes
  O1 H1 .  .99(3) no
  O1 H2 .  .99(3) no
  O1 H3 .  .99(3) no