#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202356.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_2202356
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  m729
_journal_page_last  m730
_publ_section_title
;
Bis(ethylenediammonium)
di-\m~5~-hydrogenphosphato-penta-\m~2~-oxo-decaoxopentamolybdenum
;
loop_
_publ_author_name
  'Sun, Qiaozhen'
  'Zhang, Hanhui'
  'Huang, Changcang'
  'Sun, Qiaohong'
  'Sun, Ruiqing'
  'Wang, Yongjing'
_chemical_formula_moiety  'H2 Mo5 O23 P2, 2(C2 H10 N2)'
_chemical_formula_sum  'C4 H22 Mo5 N4 O23 P2'
_chemical_formula_iupac  '(C2 H10 N2)2 [Mo5 O15 (H P O4)2]'
_chemical_formula_weight  1035.90
_symmetry_cell_setting  Monoclinic
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  17.6993(10)
_cell_length_b  10.0639(8)
_cell_length_c  13.7659(10)
_cell_angle_alpha  90.00
_cell_angle_beta  97.1240(16)
_cell_angle_gamma  90.00
_cell_volume  2433.1(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.828
_diffrn_ambient_temperature  298(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 0.604678(15) 0.60309(3) 0.25831(2) 0.01638(7) Uani d . 1 . . Mo
  Mo2 0.656380(14) 0.28068(3) 0.292770(19) 0.01433(7) Uani d . 1 . . Mo
  Mo3 0.5000 0.08409(4) 0.2500 0.01370(9) Uani d S 1 . . Mo
  P 0.49249(4) 0.37135(8) 0.38568(5) 0.01354(17) Uani d . 1 . . P
  O1 0.63699(12) 0.7162(2) 0.18155(17) 0.0260(6) Uani d . 1 . . O
  O2 0.5000 0.6450(3) 0.2500 0.0199(7) Uani d S 1 . . O
  O3 0.63934(12) 0.6600(2) 0.37244(17) 0.0255(5) Uani d . 1 . . O
  O4 0.56630(11) 0.4097(2) 0.34348(15) 0.0174(5) Uani d . 1 . . O
  O5 0.67249(11) 0.4550(2) 0.24293(15) 0.0186(5) Uani d . 1 . . O
  O6 0.71425(12) 0.2853(2) 0.40266(15) 0.0222(5) Uani d . 1 . . O
  O7 0.70707(12) 0.1923(2) 0.21807(16) 0.0238(5) Uani d . 1 . . O
  O8 0.58954(11) 0.1411(2) 0.33264(14) 0.0158(5) Uani d . 1 . . O
  O9 0.53646(13) -0.0192(2) 0.16950(16) 0.0252(5) Uani d . 1 . . O
  O10 0.44836(11) 0.2627(2) 0.32533(14) 0.0147(5) Uani d . 1 . . O
  O11 0.44434(11) 0.4951(2) 0.39108(14) 0.0172(5) Uani d . 1 . . O
  O12 0.51380(12) 0.3082(2) 0.48880(15) 0.0233(5) Uani d . 1 . . O
  H12A 0.5273 0.3667 0.5286 0.035 Uiso calc R 1 . . H
  C1 0.7180(2) -0.0635(4) 0.4294(3) 0.0333(9) Uani d . 1 . . C
  H1A 0.7245 -0.1553 0.4107 0.040 Uiso calc R 1 . . H
  H1B 0.6943 -0.0162 0.3722 0.040 Uiso calc R 1 . . H
  C2 0.6654(2) -0.0582(4) 0.5094(3) 0.0342(9) Uani d . 1 . . C
  H2A 0.6222 -0.1159 0.4907 0.041 Uiso calc R 1 . . H
  H2B 0.6926 -0.0929 0.5695 0.041 Uiso calc R 1 . . H
  N1 0.79285(18) -0.0052(4) 0.4604(2) 0.0427(9) Uani d . 1 . . N
  H1C 0.8212 -0.0098 0.4114 0.064 Uiso calc R 1 . . H
  H1D 0.8156 -0.0499 0.5117 0.064 Uiso calc R 1 . . H
  H1E 0.7873 0.0794 0.4769 0.064 Uiso calc R 1 . . H
  N2 0.63682(15) 0.0770(3) 0.52881(19) 0.0243(7) Uani d . 1 . . N
  H2C 0.6070 0.0727 0.5763 0.036 Uiso calc R 1 . . H
  H2D 0.6103 0.1087 0.4746 0.036 Uiso calc R 1 . . H
  H2E 0.6761 0.1305 0.5472 0.036 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
  Mo1 0.01366(13) 0.01593(15) 0.01940(14) -0.00173(11) 0.00147(11) 0.00100(12)
  Mo2 0.01195(12) 0.01675(15) 0.01407(12) 0.00117(11) 0.00072(10) 0.00027(12)
  Mo3 0.01389(18) 0.0137(2) 0.01372(17) 0.000 0.00248(14) 0.000
  P 0.0132(4) 0.0161(4) 0.0113(4) 0.0000(3) 0.0015(3) -0.0024(3)
  O1 0.0215(11) 0.0243(15) 0.0323(13) -0.0034(11) 0.0042(10) 0.0075(12)
  O2 0.0177(15) 0.0176(18) 0.0246(16) 0.000 0.0035(14) 0.000
  O3 0.0230(12) 0.0242(14) 0.0288(12) -0.0042(11) 0.0006(10) -0.0051(11)
  O4 0.0143(10) 0.0170(12) 0.0217(11) -0.0009(10) 0.0050(9) -0.0015(10)
  O5 0.0144(10) 0.0222(14) 0.0201(11) -0.0028(10) 0.0053(9) 0.0019(10)
  O6 0.0190(10) 0.0261(14) 0.0200(11) 0.0004(11) -0.0030(9) 0.0010(11)
  O7 0.0178(10) 0.0307(15) 0.0234(11) 0.0036(11) 0.0045(9) -0.0052(11)
  O8 0.0132(10) 0.0197(13) 0.0137(10) 0.0018(9) -0.0014(9) 0.0029(9)
  O9 0.0300(12) 0.0206(13) 0.0265(13) 0.0044(11) 0.0097(11) -0.0053(11)
  O10 0.0142(10) 0.0155(12) 0.0144(10) 0.0001(9) 0.0020(9) -0.0031(9)
  O11 0.0154(10) 0.0192(13) 0.0170(10) 0.0026(9) 0.0022(8) -0.0040(10)
  O12 0.0344(13) 0.0220(14) 0.0122(10) 0.0002(11) -0.0022(10) -0.0022(10)
  C1 0.034(2) 0.025(2) 0.043(2) 0.0092(18) 0.0126(18) 0.0041(18)
  C2 0.034(2) 0.027(2) 0.044(2) 0.0034(18) 0.0149(18) 0.0140(19)
  N1 0.046(2) 0.042(2) 0.043(2) 0.0003(18) 0.0203(17) -0.0031(18)
  N2 0.0236(14) 0.0327(19) 0.0176(13) -0.0002(14) 0.0063(12) 0.0021(13)
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 O1 . 1.699(2) ?
  Mo1 O3 . 1.713(2) ?
  Mo1 O2 . 1.8898(8) ?
  Mo1 O5 . 1.942(2) ?
  Mo1 O11 2_655 2.392(2) ?
  Mo1 O4 . 2.413(2) ?
  Mo2 O7 . 1.698(2) ?
  Mo2 O6 . 1.719(2) ?
  Mo2 O5 . 1.918(2) ?
  Mo2 O8 . 1.958(2) ?
  Mo2 O4 . 2.234(2) ?
  Mo2 O10 2_655 2.3162(19) ?
  Mo3 O9 2_655 1.704(2) ?
  Mo3 O9 . 1.704(2) ?
  Mo3 O8 . 1.920(2) ?
  Mo3 O8 2_655 1.9204(19) ?
  Mo3 O10 . 2.319(2) ?
  Mo3 O10 2_655 2.319(2) ?
  P O11 . 1.516(2) ?
  P O10 . 1.528(2) ?
  P O4 . 1.543(2) ?
  P O12 . 1.559(2) ?
  O2 Mo1 2_655 1.8898(8) ?
  O10 Mo2 2_655 2.3162(19) ?
  O11 Mo1 2_655 2.392(2) ?
  O12 H12A . 0.8200 ?
  C1 N1 . 1.462(5) ?
  C1 C2 . 1.529(5) ?
  C1 H1A . 0.9700 ?
  C1 H1B . 0.9700 ?
  C2 N2 . 1.488(4) ?
  C2 H2A . 0.9700 ?
  C2 H2B . 0.9700 ?
  N1 H1C . 0.8900 ?
  N1 H1D . 0.8900 ?
  N1 H1E . 0.8900 ?
  N2 H2C . 0.8900 ?
  N2 H2D . 0.8900 ?
  N2 H2E . 0.8900 ?