#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/21/2012154.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_2012154
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  994
_journal_page_last  995
_publ_section_title
;
Diisopropylammonium hydrogen difluoride
;
loop_
_publ_author_name
  'Reiss, Guido J.'
_chemical_formula_moiety  'C6 H16  N + , HF2 - '
_chemical_formula_sum  'C6 H17 F2 N'
_chemical_formula_weight  141.21
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  7.726(2)
_cell_length_b  8.057(3)
_cell_length_c  14.352(6)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  893.4(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.050
_diffrn_ambient_temperature  293(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
  F1  .87124(13)  .72043(12)  .56375(6)  .0630(3) Uani d . 1 . . F
  N1 1.21155(18)  .68303(13)  .59436(9)  .0412(3) Uani d D 1 . . N
  H12 1.266(2)  .7152(16)  .5418(11)  .045(4) Uiso d D 1 . . H
  H11 1.099(2)  .6972(19)  .5831(13)  .054(5) Uiso d D 1 . . H
  F2  .71062(17)  .80572(16)  .69100(9)  .0911(4) Uani d . 1 . . F
  H1  .776(4)  .763(3)  .638(2)  .130(9) Uiso d . 1 . . H
  C1 1.2482(2)  .50143(17)  .60616(13)  .0516(4) Uani d . 1 . . C
  H1A 1.189(2)  .4745(18)  .6614(13)  .050(4) Uiso d . 1 . . H
  C2 1.2644(2)  .79684(18)  .67198(10)  .0499(4) Uani d . 1 . . C
  H2A 1.384(3)  .7845(18)  .6776(13)  .055(4) Uiso d . 1 . . H
  C11 1.1649(3)  .4123(2)  .52519(16)  .0825(7) Uani d . 1 . . C
  H11A 1.1817  .2949  .5320  .097(4) Uiso calc R 1 . . H
  H11B 1.2169  .4490  .4680  .097(4) Uiso calc R 1 . . H
  H11C 1.0433  .4364  .5241  .097(4) Uiso calc R 1 . . H
  C12 1.4392(3)  .4700(2)  .61334(18)  .0755(6) Uani d . 1 . . C
  H12A 1.4848  .5280  .6664  .096(4) Uiso calc R 1 . . H
  H12B 1.4955  .5089  .5578  .096(4) Uiso calc R 1 . . H
  H12C 1.4595  .3532  .6204  .096(4) Uiso calc R 1 . . H
  C21 1.1723(3)  .7528(3)  .76166(12)  .0719(6) Uani d . 1 . . C
  H21A 1.2113  .6462  .7830  .095(4) Uiso calc R 1 . . H
  H21B 1.0497  .7490  .7508  .095(4) Uiso calc R 1 . . H
  H21C 1.1974  .8351  .8081  .095(4) Uiso calc R 1 . . H
  C22 1.2251(3)  .97138(19)  .64089(15)  .0713(6) Uani d . 1 . . C
  H22A 1.1023  .9848  .6344  .090(4) Uiso calc R 1 . . H
  H22B 1.2802  .9921  .5821  .090(4) Uiso calc R 1 . . H
  H22C 1.2679 1.0485  .6864  .090(4) Uiso calc R 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
  F1  .0470(6)  .0918(7)  .0503(5)  .0096(4)  -.0050(4)  .0020(5)
  N1  .0387(8)  .0453(6)  .0395(7)  .0014(5)  .0004(6)  .0024(5)
  F2  .0744(8)  .1262(9)  .0726(7)  -.0011(7)  .0123(6)  -.0284(7)
  C1  .0546(11)  .0477(8)  .0526(8)  .0029(6)  -.0010(8)  .0089(7)
  C2  .0365(11)  .0621(8)  .0509(9)  -.0016(6)  -.0037(7)  -.0075(7)
  C11  .1074(18)  .0489(8)  .0913(15)  .0010(9)  -.0226(13)  -.0078(9)
  C12  .0631(14)  .0648(9)  .0985(16)  .0180(8)  -.0020(11)  .0061(9)
  C21  .0711(14)  .0993(13)  .0454(9)  -.0064(9)  .0000(8)  -.0086(9)
  C22  .0839(15)  .0553(8)  .0747(11)  -.0003(9)  .0040(11)  -.0119(9)
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
  F1 H1 . 1.34(4) ?
  N1 C1 . 1.500(2) y
  N1 C2 . 1.500(2) y
  N1 H12 .  .903(14) ?
  N1 H11 .  .893(15) ?
  F2 H1 .  .98(4) ?
  C1 C12 . 1.501(3) y
  C1 C11 . 1.510(3) y
  C1 H1A .  .940(19) ?
  C2 C22 . 1.506(2) y
  C2 C21 . 1.513(3) y
  C2 H2A .  .93(2) ?
  C11 H11A .  .9600 ?
  C11 H11B .  .9600 ?
  C11 H11C .  .9600 ?
  C12 H12A .  .9600 ?
  C12 H12B .  .9600 ?
  C12 H12C .  .9600 ?
  C21 H21A .  .9600 ?
  C21 H21B .  .9600 ?
  C21 H21C .  .9600 ?
  C22 H22A .  .9600 ?
  C22 H22B .  .9600 ?
  C22 H22C .  .9600 ?
_cod_database_code 2012154