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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200108.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_2200108
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  m159
_journal_page_last  m161
_publ_section_title
;
Polymeric tri-\m-oxo(pyrazine)molybdenum(VI)
;
loop_
_publ_author_name
  'Liang, Yucang'
  'Hong, Maochun'
  'Cao, Rong'
  'Sun, Daofeng'
  'Weng, Jiabao'
_chemical_name_common  'C4 H4 Mo2 N2 O6'
_chemical_formula_moiety  'C4 H4 Mo2 N2 O6'
_chemical_formula_sum  'C4 H4 Mo2 N2 O6'
_chemical_formula_iupac  '[Mo2 )6 (C4 H4 N2)]'
_chemical_formula_weight  367.98
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  7.566(16)
_cell_length_b  7.39(2)
_cell_length_c  14.04(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  785(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  3.113
_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
  Mo  .53153(8)  .04406(8)  .72799(5)  .0094(3) Uani d . 1 . . Mo
  N1  .5163(10)  .0231(9)  .9018(5)  .0180(15) Uani d . 1 . . N
  O1  .7602(9)  .0276(13)  .7470(4)  .049(2) Uani d . 1 . . O
  O2  .5002(13)  .2812(8)  .7518(5)  .049(2) Uani d . 1 . . O
  O3  .5142(7)  .0367(8)  .6086(4)  .0177(13) Uani d . 1 . . O
  C1  .6160(12)  -.0961(11)  .9494(6)  .0179(18) Uani d . 1 . . C
  H1A  .6982  -.1651  .9162  .021 Uiso calc R 1 . . H
  C2  .3998(11)  .1193(11)  .9540(6)  .0159(17) Uani d . 1 . . C
  H2A  .3281  .2038  .9237  .019 Uiso calc R 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
  Mo  .0079(4)  .0078(4)  .0124(4)  .0002(3)  .0009(3)  .0004(3)
  N1  .025(4)  .017(4)  .012(3)  .000(3)  -.002(3)  .002(3)
  O1  .006(3)  .121(7)  .021(3)  .003(4)  -.002(3)  -.001(4)
  O2  .117(7)  .007(3)  .022(3)  .003(4)  .002(4)  .001(3)
  O3  .017(3)  .021(3)  .015(3)  .000(3)  -.001(2)  -.001(2)
  C1  .023(5)  .008(4)  .022(4)  .003(3)  .004(4)  -.003(3)
  C2  .014(4)  .013(4)  .020(4)  .004(3)  -.001(3)  .003(4)
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
  Mo O3 . 1.682(7) yes
  Mo O1 . 1.755(7) yes
  Mo O2 . 1.799(8) yes
  Mo O2 3_646 1.976(9) ?
  Mo O1 6_557 2.086(8) ?
  Mo N1 . 2.449(8) yes
  N1 C1 . 1.338(11) no
  N1 C2 . 1.349(11) no
  O1 Mo 6_657 2.086(8) no
  O2 Mo 3_656 1.976(9) no
  C1 C2 5_657 1.372(12) no
  C2 C1 5_657 1.372(12) no
_cod_database_code 2200108