#------------------------------------------------------------------------------
#$Date: 2010-03-31 16:32:11 +0300 (Wed, 31 Mar 2010) $
#$Revision: 1063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1000282.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_1000282
_chemical_name_systematic          'Diammonium catena-tetramolybdate'
_chemical_formula_structural       '(N H4)2 (Mo4 O13)'
_chemical_formula_sum              'H8 Mo4 N2 O13'
_publ_section_title
;
Synthesis and crystal structure of two polymorphs of
(NH~4~)~2~Mo~4~O~13~, orthorhombic (o) and triclinic
(t)
;
loop_
_publ_author_name
  'Benchrifa, R'
  'Leblanc, M'
  'De Pape, R'
_journal_name_full
;
European Journal of Solid State Inorganic Chemistry
;
_journal_coden_ASTM                EJSCE5
_journal_volume                    26
_journal_year                      1989
_journal_page_first                593
_journal_page_last                 601
_cell_length_a                     7.647(3)
_cell_length_b                     15.414(7)
_cell_length_c                     18.994(8)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       2238.8
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'P b c a'
_symmetry_Int_Tables_number        61
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Mo6+   6.000
  O2-   -2.000
  N3-   -3.000
  H1+    1.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
  Mo1   Mo6+   8 c 0.29076(5) 0.35962(2) 0.39905(2) 1.  0 d
  Mo2   Mo6+   8 c 0.07722(4) 0.22030(2) 0.24880(2) 1.  0 d
  Mo3   Mo6+   8 c 0.17011(4) 0.42915(2) 0.24363(2) 1.  0 d
  Mo4   Mo6+   8 c 0.11473(4) 0.06620(2) 0.38988(2) 1.  0 d
  O1    O2-    8 c 0.4346(4) 0.1187(2) 0.0771(2) 1.  0 d
  O2    O2-    8 c 0.0580(5) 0.1548(2) 0.1777(2) 1.  0 d
  O3    O2-    8 c 0.4244(4) 0.0125(2) 0.1958(2) 1.  0 d
  O4    O2-    8 c 0.3802(4) 0.4250(2) 0.2082(2) 1.  0 d
  O5    O2-    8 c 0.3659(4) 0.2278(2) 0.2175(2) 1.  0 d
  O6    O2-    8 c 0.1713(4) 0.1440(2) 0.3174(2) 1.  0 d
  O7    O2-    8 c 0.0706(4) 0.3320(2) 0.1948(2) 1.  0 d
  O8    O2-    8 c 0.3959(5) 0.2707(2) 0.4316(2) 1.  0 d
  O9    O2-    8 c 0.1891(4) 0.3200(2) 0.3137(2) 1.  0 d
  O10   O2-    8 c 0.2188(4) 0.4771(2) 0.3317(2) 1.  0 d
  O11   O2-    8 c 0.4505(4) 0.4480(2) 0.4226(2) 1.  0 d
  O12   O2-    8 c 0.2748(4) 0.0862(2) 0.4511(2) 1.  0 d
  O13   O2-    8 c 0.1142(5) 0.3735(2) 0.4543(2) 1.  0 d
  N1    N3-    8 c 0.2692(7) 0.2836(3) 0.0678(3) 1.  4 d
  N2    N3-    8 c 0.1233(6) 0.0223(3) 0.0797(3) 1.  4 d
  H1    H1+    8 c -0.19(1) 0.235(8) 0.419(6) 1.  0 d
  H2    H1+    8 c -0.20(1) 0.317(8) 0.411(6) 1.  0 d
  H3    H1+    8 c -0.23(1) 0.337(6) 0.473(6) 1.  0 d
  H4    H1+    8 c -0.29(1) 0.213(7) 0.455(5) 1.  0 d
  H5    H1+    8 c 0.42(1) 0.482(7) 0.116(5) 1.  0 d
  H6    H1+    8 c 0.36(1) 0.485(8) 0.052(6) 1.  0 d
  H7    H1+    8 c 0.29(1) 0.536(8) 0.092(5) 1.  0 d
  H8    H1+    8 c -0.39(1) 0.058(7) 0.452(6) 1.  0 d
_refine_ls_R_factor_all            0.032
_cod_database_code 1000282