#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/1001844.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_1001844
_chemical_name_systematic          'Trineptunium(IV) fluoride hydrate'
_chemical_formula_structural       'Np3 F12 (H2 O)'
_chemical_formula_sum            'F12 H2 Np3 O'
_[local]_cod_chemical_formula_sum_orig 'H2 F12 Np3 O'
_publ_section_title
;
Tetrafluorure de Neptunium Hydrate, Np3 F12 1. 1H H2 O
;
loop_
_publ_author_name
  'Cousson, A'
  'Abazli, H'
  'Pages, M'
  'Gasperin, M'
_journal_name_full                 'Acta Crystallographica C (39,1983-)'
_journal_coden_ASTM                ACSCEE
_journal_volume                    39
_journal_year                      1983
_journal_page_first                425
_journal_page_last                 427
_cell_length_a                     8.455(8)
_cell_length_b                     8.858(9)
_cell_length_c                     8.396(10)
_cell_angle_alpha                  113.83
_cell_angle_beta                   116.64
_cell_angle_gamma                  58.03
_cell_volume                       465.2
_cell_formula_units_Z              2
_symmetry_space_group_name_H-M     'P 1'
_symmetry_Int_Tables_number        1
_symmetry_cell_setting             triclinic
_symmetry_equiv_pos_as_xyz         'x,y,z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Np4+   4.000
  F1-   -1.000
  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
  Np1   Np4+   1 a 0.15 0.185 0.685 1.  0 d
  Np2   Np4+   1 a 0.9440(4) 0.2298(4) 0.1070(4) 1.  0 d
  Np3   Np4+   1 a 0.4016(4) 0.3803(4) 0.2242(4) 1.  0 d
  Np4   Np4+   1 a 0.8475(4) 0.8135(4) 0.3134(4) 1.  0 d
  Np5   Np4+   1 a 0.0574(4) 0.7243(4) 0.8802(4) 1.  0 d
  Np6   Np4+   1 a 0.5670(4) 0.6070(4) 0.7299(4) 1.  0 d
  F1    F1-    1 a 0.178(6) 0.932(5) 0.086(6) 1.  0 d
  F2    F1-    1 a 0.936(5) 0.852(5) 0.129(5) 1.  0 d
  F3    F1-    1 a 0.166(5) 0.627(5) 0.354(5) 1.  0 d
  F4    F1-    1 a 0.065(7) 0.183(7) 0.395(7) 1.  0 d
  F5    F1-    1 a 0.538(6) 0.579(6) 0.443(6) 1.  0 d
  F6    F1-    1 a 0.985(7) 0.004(6) 0.508(6) 1.  0 d
  F7    F1-    1 a 0.696(7) 0.294(6) 0.191(6) 1.  0 d
  F8    F1-    1 a 0.232(7) 0.251(6) 0.224(7) 1.  0 d
  F9    F1-    1 a 0.830(6) 0.037(6) 0.889(6) 1.  0 d
  F10   F1-    1 a 0.060(8) 0.159(7) 0.884(7) 1.  0 d
  F11   F1-    1 a 0.836(6) 0.383(5) 0.651(6) 1.  0 d
  F12   F1-    1 a 0.911(7) 0.794(7) 0.597(7) 1.  0 d
  F13   F1-    1 a 0.481(6) 0.381(6) 0.538(6) 1.  0 d
  F14   F1-    1 a 0.297(7) 0.690(6) 0.797(6) 1.  0 d
  F15   F1-    1 a 0.777(6) 0.706(5) 0.760(6) 1.  0 d
  F16   F1-    1 a 0.342(5) 0.573(5) 0.074(5) 1.  0 d
  F17   F1-    1 a 0.703(6) 0.401(5) 0.903(5) 1.  0 d
  F18   F1-    1 a 0.609(7) 0.103(7) 0.292(7) 1.  0 d
  F19   F1-    1 a 0.357(7) 0.890(6) 0.679(6) 1.  0 d
  F20   F1-    1 a 0.657(6) 0.751(6) 0.023(6) 1.  0 d
  F21   F1-    1 a 0.379(5) 0.200(5) 0.954(5) 1.  0 d
  F22   F1-    1 a 0.890(7) 0.523(6) 0.250(6) 1.  0 d
  F23   F1-    1 a 0.127(5) 0.450(5) 0.703(5) 1.  0 d
  F24   F1-    1 a 0.073(8) 0.479(7) 0.979(8) 1.  0 d
  O1    O2-    1 a 0.563(11) 0.827(11) 0.341(12) 1.  2 d
  O2    O2-    1 a 0.452(13) 0.125(12) 0.634(13) 1.  2 d
  H1    H1+    1 a -1. -1. -1. 4.  0 dum
_refine_ls_R_factor_all            0.079