#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012790.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_2012790
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m407
_journal_page_last  m408
_publ_section_title
;
Dabconium orthofluoroberyllate hemihydrate
;
loop_
_publ_author_name
  'Gerrard, Lee A.'
  'Weller, Mark T.'
_chemical_formula_moiety  'C6 H14 N2 2+, Be F4 2-, 0.5H2 O'
_chemical_formula_sum  'C6 H15 Be F4 N2 O0.50'
_chemical_formula_iupac  '(C6 H14 N2) [Be F4], 0.5H2 O'
_chemical_formula_weight  208.21
_symmetry_cell_setting  Orthorhombic
_symmetry_space_group_name_H-M  'P b c n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y+1/2, z+1/2'
  '-x, y, -z+1/2'
  'x+1/2, -y+1/2, -z'
  '-x, -y, -z'
  'x-1/2, y-1/2, -z-1/2'
  'x, -y, z-1/2'
  '-x-1/2, y-1/2, z'
_cell_length_a  19.523(4)
_cell_length_b  9.2726(19)
_cell_length_c  9.939(2)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1799.3(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.537
_diffrn_ambient_temperature  120(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
  Be1 0.12801(9) 0.2660(2) 0.97524(19) 0.0226(4) Uani d . 1 . . Be
  F1 0.16538(5) 0.16332(9) 0.87368(10) 0.0277(2) Uani d . 1 . . F
  F2 0.07625(5) 0.36227(10) 0.89402(10) 0.0315(3) Uani d . 1 . . F
  F3 0.09067(5) 0.17170(10) 1.07715(10) 0.0293(2) Uani d . 1 . . F
  F4 0.17983(5) 0.37152(9) 1.03947(9) 0.0274(2) Uani d . 1 . . F
  N1 0.36198(6) 0.39678(13) 0.93155(13) 0.0224(3) Uani d . 1 . . N
  H1 0.3573(10) 0.493(3) 0.922(2) 0.040(5) Uiso d . 1 . . H
  N2 0.37643(8) 0.13232(15) 0.95264(16) 0.0341(4) Uani d . 1 . . N
  H2 0.3807(13) 0.037(3) 0.957(3) 0.063(8) Uiso d . 1 . . H
  C1 0.31404(8) 0.32307(16) 0.83630(15) 0.0243(3) Uani d . 1 . . C
  H1A 0.3241 0.3530 0.7427 0.029 Uiso calc R 1 . . H
  H1B 0.2662 0.3501 0.8573 0.029 Uiso calc R 1 . . H
  C2 0.32331(8) 0.16037(16) 0.85081(17) 0.0280(3) Uani d . 1 . . C
  H2A 0.2796 0.1154 0.8787 0.034 Uiso calc R 1 . . H
  H2B 0.3372 0.1181 0.7635 0.034 Uiso calc R 1 . . H
  C3 0.34629(9) 0.35374(19) 1.07268(16) 0.0301(4) Uani d . 1 . . C
  H3A 0.2987 0.3809 1.0958 0.036 Uiso calc R 1 . . H
  H3B 0.3777 0.4035 1.1357 0.036 Uiso calc R 1 . . H
  C4 0.35522(19) 0.1922(2) 1.0840(2) 0.0738(10) Uani d . 1 . . C
  H4A 0.3904 0.1700 1.1527 0.089 Uiso calc R 1 . . H
  H4B 0.3115 0.1475 1.1126 0.089 Uiso calc R 1 . . H
  C5 0.43452(8) 0.35848(18) 0.89909(18) 0.0291(4) Uani d . 1 . . C
  H5A 0.4660 0.4065 0.9630 0.035 Uiso calc R 1 . . H
  H5B 0.4461 0.3910 0.8070 0.035 Uiso calc R 1 . . H
  C6 0.44201(10) 0.1979(2) 0.9093(3) 0.0688(9) Uani d . 1 . . C
  H6A 0.4555 0.1581 0.8208 0.083 Uiso calc R 1 . . H
  H6B 0.4784 0.1740 0.9750 0.083 Uiso calc R 1 . . H
  O1 0.0000 0.16025(18) 0.7500 0.0318(4) Uani d S 1 . . O
  H7 0.0216(13) 0.218(2) 0.796(3) 0.053(7) Uiso d . 1 . . H
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
  Be1 0.0232(9) 0.0193(8) 0.0254(9) -0.0002(7) 0.0010(7) 0.0002(7)
  F1 0.0308(5) 0.0212(4) 0.0311(5) -0.0013(4) 0.0059(4) -0.0019(4)
  F2 0.0317(5) 0.0235(5) 0.0391(6) 0.0022(4) -0.0093(4) 0.0015(4)
  F3 0.0280(5) 0.0293(5) 0.0306(5) -0.0041(4) 0.0032(4) 0.0032(4)
  F4 0.0286(5) 0.0241(5) 0.0295(5) -0.0035(3) -0.0024(4) -0.0017(4)
  N1 0.0219(6) 0.0186(6) 0.0266(6) 0.0004(5) -0.0007(5) -0.0003(5)
  N2 0.0431(9) 0.0180(6) 0.0411(8) -0.0017(6) -0.0199(7) 0.0009(6)
  C1 0.0231(7) 0.0238(7) 0.0260(7) 0.0009(5) -0.0030(6) 0.0006(6)
  C2 0.0289(8) 0.0237(7) 0.0313(8) -0.0006(6) -0.0088(6) -0.0020(6)
  C3 0.0317(8) 0.0359(8) 0.0227(7) -0.0010(7) 0.0019(6) -0.0028(6)
  C4 0.165(3) 0.0324(10) 0.0237(9) -0.0399(15) -0.0110(13) 0.0032(8)
  C5 0.0192(7) 0.0322(8) 0.0360(9) -0.0012(6) 0.0019(6) 0.0018(6)
  C6 0.0215(9) 0.0307(10) 0.154(3) 0.0044(7) -0.0109(12) -0.0290(13)
  O1 0.0302(8) 0.0282(8) 0.0369(9) 0.000 -0.0060(7) 0.000
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
  Be1 F1 . 1.567(2) y
  Be1 F2 . 1.572(2) y
  Be1 F3 . 1.524(2) y
  Be1 F4 . 1.546(2) y
  N1 C3 . 1.490(2) ?
  N1 C5 . 1.4953(19) ?
  N1 C1 . 1.4964(19) ?
  N1 H1 . 0.90(2) ?
  N2 C2 . 1.472(2) ?
  N2 C4 . 1.478(3) ?
  N2 C6 . 1.481(3) ?
  N2 H2 . 0.89(3) ?
  C1 C2 . 1.526(2) ?
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C2 H2A . 0.9900 ?
  C2 H2B . 0.9900 ?
  C3 C4 . 1.512(3) ?
  C3 H3A . 0.9900 ?
  C3 H3B . 0.9900 ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?
  C5 C6 . 1.500(3) ?
  C5 H5A . 0.9900 ?
  C5 H5B . 0.9900 ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  O1 H7 . 0.82(2) ?