#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/7/7051328.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_7051328
_journal_name_full  'New Journal of Chemistry'
_journal_year      2000
_chemical_name_common  Fe2[Mo(CN)8].8H20
_chemical_formula_sum   'C8 H16 Fe2 Mo N8 O8'
_chemical_formula_weight  559.93
_symmetry_cell_setting  Tetragonal
_symmetry_space_group_name_H-M  'I 4 2 2'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, z'
 '-x, y, -z'
 'x, -y, -z'
 'y, x, -z'
 '-y, -x, -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'
 '-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'
 '-y+1/2, x+1/2, z+1/2'
 'y+1/2, -x+1/2, z+1/2'
_cell_length_a  11.809(2)
_cell_length_b  11.809(2)
_cell_length_c  13.108(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1828.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  2.034
_diffrn_ambient_temperature  293(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.0000 0.0000 0.5000 0.0062(5) Uani 1 d S . .
Fe1 Fe 0.19633(8) 0.30367(8) 0.2500 0.0161(3) Uani 1 d S . .
Mo2 Mo 0.0000 0.0000 0.0000 0.0119(6) Uani 1 d S . .
C1 C 0.0645(13) 0.1340(15) 0.4084(11) 0.032(4) Uani 1 d . . .
N1 N 0.0849(9) 0.2194(8) 0.3635(8) 0.025(2) Uani 1 d . . .
C2 C 0.0638(18) 0.1406(12) 0.0874(10) 0.040(5) Uani 1 d . . .
N2 N 0.1312(9) 0.1988(10) 0.1332(9) 0.030(2) Uani 1 d . . .
O1 O 0.2856(11) 0.1430(10) 0.2625(16) 0.025(4) Uani 0.50 d P . .
O2 O 0.1034(12) 0.4551(10) 0.2672(11) 0.027(4) Uani 0.50 d P . .
O3 O 0.1079(13) 0.3984(16) 0.5553(7) 0.097(5) Uani 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mo1 0.0041(7) 0.0041(7) 0.0102(12) 0.000 0.000 0.000
Fe1 0.0168(4) 0.0168(4) 0.0146(6) -0.0060(11) -0.0060(11) -0.0026(5)
Mo2 0.0135(9) 0.0135(9) 0.0087(13) 0.000 0.000 0.000
C1 0.032(7) 0.044(9) 0.019(7) 0.018(6) -0.014(5) -0.015(6)
N1 0.032(5) 0.023(5) 0.021(4) 0.008(4) 0.001(4) -0.013(4)
C2 0.090(13) 0.014(6) 0.016(7) 0.012(5) -0.023(7) -0.028(7)
N2 0.028(5) 0.029(5) 0.033(5) -0.006(4) -0.012(5) -0.006(4)
O1 0.034(6) 0.020(5) 0.019(10) -0.008(6) -0.001(7) -0.004(5)
O2 0.034(6) 0.022(5) 0.024(11) 0.005(5) -0.003(6) 0.010(5)
O3 0.074(11) 0.149(16) 0.066(6) -0.061(8) -0.047(7) 0.034(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.128(15) 5_556 ?
Mo1 C1 2.128(15) 2 ?
Mo1 C1 2.128(15) 7 ?
Mo1 C1 2.128(15) 3_556 ?
Mo1 C1 2.128(15) 4_556 ?
Mo1 C1 2.128(15) . ?
Mo1 C1 2.128(15) 6_556 ?
Mo1 C1 2.128(15) 8 ?
Fe1 O2 2.110(12) . ?
Fe1 O2 2.110(12) 14 ?
Fe1 N2 2.114(11) . ?
Fe1 N2 2.114(11) 14 ?
Fe1 O1 2.177(13) 14 ?
Fe1 O1 2.177(13) . ?
Fe1 N1 2.222(10) . ?
Fe1 N1 2.222(10) 14 ?
Mo2 C2 2.153(14) 6 ?
Mo2 C2 2.153(14) . ?
Mo2 C2 2.153(14) 8 ?
Mo2 C2 2.153(14) 4 ?
Mo2 C2 2.153(14) 2 ?
Mo2 C2 2.153(14) 5 ?
Mo2 C2 2.153(14) 3 ?
Mo2 C2 2.153(14) 7 ?
C1 N1 1.192(18) . ?
C2 N2 1.212(18) . ?
O1 O1 1.24(3) 14 ?
O2 O2 1.08(3) 14 ?
_cod_database_code 7051328