#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200815.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_2200815
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2002
_journal_volume  58
_journal_page_first  i6
_journal_page_last  i8
_publ_section_title
;
Tetraammpnium hexahydrogen hexamolybdonickelate(II) tetrahydrate,
(NH~4~)~4~[H~6~NiMo~6~O~24~].4H~2~O
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
_publ_author_name
  'Lee, Uk'
  'Joo, Hea-Chung'
  'Kwon, Jae-Sam'
_chemical_formula_moiety  'H30 Mo6 N4 Ni O28'
_chemical_formula_sum  'H30 Mo6 N4 Ni O28'
_chemical_formula_structural  '(N H4)4 (H6 Ni Mo6 O24) (H2 O)4'
_chemical_formula_iupac  '(N H4)4 [H6 Ni Mo6 O24], 4H2 O'
_chemical_formula_weight  1168.63
_symmetry_cell_setting  'monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z'
_cell_length_a  11.994(3)
_cell_length_b  11.131(2)
_cell_length_c  11.384(9)
_cell_angle_alpha  90.00
_cell_angle_beta  109.31(8)
_cell_angle_gamma  90.00
_cell_volume  1434.3(12)
_cell_formula_units_Z  2
_cell_measurement_temperature  298(2)
_exptl_crystal_density_diffrn  2.706
_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
  Ni  .0000  .5000  .5000  .0179(3) Uani d S 1 . . Ni
  Mo1  -.14146(6)  .73868(7)  .34545(7)  .02361(19) Uani d . 1 . . Mo
  Mo2  -.04799(6)  .73730(6)  .65370(7)  .02200(19) Uani d . 1 . . Mo
  Mo3  .08826(6)  .49667(7)  .80890(7)  .02484(19) Uani d . 1 . . Mo
  Oc1  .0094(4)  .6117(5)  .3602(5)  .0195(11) Uani d . 1 . . O
  Oc2  -.1353(5)  .6123(5)  .4992(5)  .0186(11) Uani d . 1 . . O
  Oc3  .0932(5)  .6076(5)  .6451(5)  .0198(11) Uani d . 1 . . O
  Ob4  -.0367(5)  .8065(5)  .5011(6)  .0260(13) Uani d . 1 . . O
  Ob5  -.0484(5)  .6007(5)  .7610(6)  .0261(13) Uani d . 1 . . O
  Ob6  .2014(5)  .3958(6)  .7650(6)  .0280(13) Uani d . 1 . . O
  Ot7  -.0983(6)  .8352(6)  .2516(7)  .0396(17) Uani d . 1 . . O
  Ot8  -.2758(6)  .7938(6)  .3442(7)  .0372(16) Uani d . 1 . . O
  Ot9  -.1786(5)  .7961(6)  .6546(6)  .0314(14) Uani d . 1 . . O
  Ot10  .0573(6)  .8287(6)  .7522(6)  .0334(15) Uani d . 1 . . O
  Ot11  .1940(6)  .5839(7)  .9124(6)  .0401(17) Uani d . 1 . . O
  Ot12  .0416(7)  .4040(6)  .9029(7)  .0396(16) Uani d . 1 . . O
  Ow2  .0669(10)  .1747(9) 1.0224(9)  .076(3) Uani d . 1 . . O
  Ow1  .3563(6)  .4568(7)  .5110(10)  .062(3) Uani d . 1 . . O
  N2  -.2312(7)  .5287(8)  .8337(8)  .0376(19) Uani d . 1 . . N
  N1  .4254(8)  .4702(9)  .8146(10)  .047(2) Uani d . 1 . . N
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
  Ni  .0194(6)  .0129(6)  .0244(7)  .0014(5)  .0113(5)  .0006(6)
  Mo1  .0245(4)  .0174(3)  .0312(4)  .0046(3)  .0122(3)  .0039(3)
  Mo2  .0225(3)  .0161(3)  .0305(4)  .0013(3)  .0129(3)  -.0024(3)
  Mo3  .0275(4)  .0235(4)  .0247(4)  .0022(3)  .0102(3)  .0006(3)
  Oc1  .018(3)  .017(3)  .026(3)  .001(2)  .010(2)  .002(2)
  Oc2  .020(3)  .013(3)  .025(3)  .001(2)  .010(2)  -.001(2)
  Oc3  .020(3)  .018(3)  .024(3)  .002(2)  .010(2)  -.004(2)
  Ob4  .031(3)  .016(3)  .034(3)  .001(2)  .015(3)  .001(3)
  Ob5  .028(3)  .024(3)  .034(3)  .005(2)  .020(3)  .000(3)
  Ob6  .026(3)  .027(3)  .032(3)  .006(2)  .010(3)  .002(3)
  Ot7  .054(4)  .031(4)  .039(4)  .007(3)  .023(3)  .011(3)
  Ot8  .033(3)  .038(4)  .045(4)  .011(3)  .019(3)  .003(3)
  Ot9  .029(3)  .033(3)  .036(4)  .008(3)  .015(3)  -.001(3)
  Ot10  .034(3)  .028(3)  .039(4)  -.003(3)  .013(3)  -.008(3)
  Ot11  .040(4)  .041(4)  .035(4)  -.001(3)  .006(3)  -.006(3)
  Ot12  .056(4)  .033(4)  .036(4)  .007(3)  .024(3)  .009(3)
  Ow2  .123(9)  .051(5)  .060(6)  -.012(6)  .036(6)  .002(5)
  Ow1  .038(4)  .024(4)  .142(9)  .001(3)  .053(5)  -.005(5)
  N2  .034(4)  .041(5)  .041(5)  -.005(4)  .016(4)  .003(4)
  N1  .044(5)  .039(5)  .064(6)  -.002(4)  .023(5)  -.007(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
  Ni Oc2 3_566 2.046(5) ?
  Ni Oc2 . 2.046(5) yes
  Ni Oc3 3_566 2.047(6) ?
  Ni Oc3 . 2.047(6) yes
  Ni Oc1 . 2.052(6) yes
  Ni Oc1 3_566 2.052(6) ?
  Mo1 Ot7 . 1.712(7) yes
  Mo1 Ot8 . 1.720(6) yes
  Mo1 Ob6 3_566 1.935(6) yes
  Mo1 Ob4 . 1.954(7) yes
  Mo1 Oc2 . 2.228(6) yes
  Mo1 Oc1 . 2.258(5) yes
  Mo2 Ot9 . 1.701(6) yes
  Mo2 Ot10 . 1.717(7) yes
  Mo2 Ob4 . 1.946(6) yes
  Mo2 Ob5 . 1.952(6) yes
  Mo2 Oc2 . 2.216(6) yes
  Mo2 Oc3 . 2.252(5) yes
  Mo3 Ot12 . 1.708(7) yes
  Mo3 Ot11 . 1.718(7) yes
  Mo3 Ob5 . 1.932(6) yes
  Mo3 Ob6 . 1.949(6) yes
  Mo3 Oc1 3_566 2.245(6) yes
  Mo3 Oc3 . 2.254(6) yes
  Ow1 N1 . 3.281(15) ?
_cod_database_code 2200815