#------------------------------------------------------------------------------
#$Date: 2014-06-17 07:58:56 +0100 (Tue, 17 Jun 2014) $
#$Revision: 117775 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/84/1008449.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_1008449
_chemical_name_systematic          'Tris(guanidinium) diberyllium fluoride'
_chemical_formula_structural       '(C (N H2)3)3 Be2 F7'
_chemical_formula_sum            'C3 H18 Be2 F7 N9'
_[local]_cod_chemical_formula_sum_orig 'H18 Be2 F7 N9'
_cod_depositor_comments
;

  Adding "C3" to the value of the _chemical_formula_sum data item, since:

  1) 'C3 H18 Be2 F7 N9' is the formula computed from atomic coordinates and symetry;
  2) the _chemical_formula_structural specifies 3 carbon atoms in total;
  3) The compound is declared to be guanidinium salt, and guanidinium contains carbon.

  Saulius Gra\<zulis
  2014-06-17

;
_publ_section_title
;
Structure cristalline du pyrofluoroberyllate de guanidinium (C N~3~
H~6~)~3~ Be~2~ F~7~
;
loop_
_publ_author_name
  'Aleonard, S'
  'Gorius, M'
_journal_name_full
;
Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences,
Serie C, Sciences Chimiques (1966-)
;
_journal_coden_ASTM                CHDCAQ
_journal_volume                    309
_journal_year                      1989
_journal_page_first                683
_journal_page_last                 687
_cell_length_a                     14.59(1)
_cell_length_b                     14.59(1)
_cell_length_c                     14.59(1)
_cell_angle_alpha                  90
_cell_angle_beta                   90
_cell_angle_gamma                  90
_cell_volume                       3105.7
_cell_formula_units_Z              8
_symmetry_space_group_name_H-M     'I a -3'
_symmetry_Int_Tables_number        206
_symmetry_cell_setting             cubic
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  'x,-y,1/2-z'
  '1/2-x,y,-z'
  '-x,1/2-y,z'
  'y,z,x'
  '-y,1/2-z,x'
  'y,-z,1/2-x'
  '1/2-y,z,-x'
  'z,x,y'
  '1/2-z,x,-y'
  '-z,1/2-x,y'
  'z,-x,1/2-y'
  '-x,-y,-z'
  '-x,y,1/2+z'
  '1/2+x,-y,z'
  'x,1/2+y,-z'
  '-y,-z,-x'
  'y,1/2+z,-x'
  '-y,z,1/2+x'
  '1/2+y,-z,x'
  '-z,-x,-y'
  '1/2+z,-x,y'
  'z,1/2+x,-y'
  '-z,x,1/2+y'
  '1/2+x,1/2+y,1/2+z'
  '1/2+x,1/2-y,-z'
  '-x,1/2+y,1/2-z'
  '1/2-x,-y,1/2+z'
  '1/2+y,1/2+z,1/2+x'
  '1/2-y,-z,1/2+x'
  '1/2+y,1/2-z,-x'
  '-y,1/2+z,1/2-x'
  '1/2+z,1/2+x,1/2+y'
  '-z,1/2+x,1/2-y'
  '1/2-z,-x,1/2+y'
  '1/2+z,1/2-x,-y'
  '1/2-x,1/2-y,1/2-z'
  '1/2-x,1/2+y,z'
  'x,1/2-y,1/2+z'
  '1/2+x,y,1/2-z'
  '1/2-y,1/2-z,1/2-x'
  '1/2+y,z,1/2-x'
  '1/2-y,1/2+z,x'
  'y,1/2-z,1/2+x'
  '1/2-z,1/2-x,1/2-y'
  'z,1/2-x,1/2+y'
  '1/2+z,x,1/2-y'
  '1/2-z,1/2+x,y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
  Be2+   2.000
  F1-   -1.000
  N3-   -3.000
  C4+    4.000
  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
  Be1   Be2+  16 c 0.4394(3) 0.4394(3) 0.4394(3) 1.  0 d
  F1    F1-   48 e 0.9736(2) 0.4498(2) 0.1585(2) 1.  0 d
  F2    F1-    8 a 0. 0. 0.5 1.  0 d
  N1    N3-   48 e 0.1730(2) 0.3362(2) 0.0157(3) 1.  0 d
  N2    N3-   24 d 0. 0.25 0.2030(3) 1.  0 d
  C1    C4+   24 d 0.25 0.2918(3) 0. 1.  0 d
  H1    H1+   48 e 0.109(2) 0.493(3) 0.324(2) 1.  0 d
  H2    H1+   48 e 0.199(3) 0.530(3) 0.121(3) 1.  0 d
  H3    H1+   48 e 0.177(3) 0.010(4) 0.205(2) 1.  0 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
  Be1   0.041(1) -0.002(1) -0.002(1) 0.041(1) -0.002(1) 0.041(1)
  F1    0.080(1) 0.0115(9) -0.0170(8) 0.085(1) -0.0123(8) 0.0524(8)
  F2    0.117(1) 0.038(1) 0.038(1) 0.117(1) -0.038(1) 0.117(1)
  N1    0.066(1) 0.016(1) -0.003(1) 0.066(1) -0.010(1) 0.088(2)
  N2    0.110(3) 0.022(3) 0. 0.096(2) 0. 0.040(2)
  C1    0.051(2) 0. -0.005(2) 0.037(2) 0. 0.054(2)
_refine_ls_R_factor_all            0.051
_cod_database_code 1008449