#------------------------------------------------------------------------------
#$Date: 2014-07-11 17:35:18 +0300 (Fri, 11 Jul 2014) $
#$Revision: 120071 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/01/01/1010103.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_1010103
_chemical_name_systematic          'Potassium octacyanomolybdate(IV) dihydrate'
_chemical_formula_structural       'K4 (Mo (C N)8) (H2 O)2'
_chemical_formula_sum              'H4 K4 Mo N8 O2'
_publ_section_title
;
The Structure of Potassium Molybdocyanide Dihydrate. The Configuration
of the Molybdenum Octocyanide Group
;
loop_
_publ_author_name
  'Hoard, J L'
  'Nordsieck, H H'
_journal_name_full                 'Journal of the American Chemical Society'
_journal_coden_ASTM                JACSAT
_journal_volume                    61
_journal_year                      1939
_journal_page_first                2853
_journal_page_last                 2863
_cell_length_a                     16.55
_cell_length_b                     11.7
_cell_length_c                     8.68
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       1680.8
_cell_formula_units_Z              4
_exptl_crystal_density_meas        1.94
_symmetry_space_group_name_H-M     'P n m a'
_symmetry_Int_Tables_number        62
_symmetry_cell_setting             orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '1/2+x,1/2-y,1/2-z'
  '-x,1/2+y,-z'
  '1/2-x,-y,1/2+z'
  '-x,-y,-z'
  '1/2-x,1/2+y,1/2+z'
  'x,1/2-y,z'
  '1/2+x,y,1/2-z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  K1+    1.000
  Mo4+   4.000
  C2+    2.000
  N3-   -3.000
  O2-   -2.000
  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
  K1    K1+    8 d 0.147 0.042 0.69 1.  0 d
  K2    K1+    4 c 0.363 0.25 0.53 1.  0 d
  K3    K1+    4 c -0.037 0.25 0.477 1.  0 d
  Mo1   Mo4+   4 c 0.135 0.25 0.094 1.  0 d
  C1    C2+    8 d 0.036 0.15 0.18 1.  0 d
  C2    C2+    8 d 0.168 0.07 0.072 1.  0 d
  C3    C2+    4 c 0.059 0.25 -0.09 1.  0 d
  C4    C2+    4 c 0.214 0.25 -0.105 1.  0 d
  C5    C2+    4 c 0.264 0.25 0.175 1.  0 d
  C6    C2+    4 c 0.14 0.25 0.34 1.  0 d
  N1    N3-    8 d -0.009 0.08 0.21 1.  0 d
  N2    N3-    8 d 0.181 -0.025 0.055 1.  0 d
  N3    N3-    4 c 0.015 0.25 -0.21 1.  0 d
  N4    N3-    4 c 0.256 0.25 -0.216 1.  0 d
  N5    N3-    4 c 0.325 0.25 0.214 1.  0 d
  N6    N3-    4 c 0.14 0.25 0.467 1.  0 d
  O1    O2-    8 d 0.11 -0.05 0.4 1.  2 d
  H1    H1+    8 d -1. -1. -1. 2.  0 dum
_cod_database_code 1010103
_journal_paper_doi 10.1021/ja01265a083