#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/61/2006186.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_2006186
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 789
_journal_page_last 791
_publ_section_title
;
Methylhexamethylenetetramine Fluoride Tetrahydrate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
 'Nightingale, David J.'
 'Cronin, Leroy'
 'Clark, James H.'
_chemical_formula_sum 'C7 H23 F N4 O4'
_chemical_formula_weight 246.29
_symmetry_cell_setting monoclinic
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
_cell_length_a 9.854(4)
_cell_length_b 6.352(4)
_cell_length_c 19.372(6)
_cell_angle_alpha 90.00
_cell_angle_beta 90.52(3)
_cell_angle_gamma 90.00
_cell_volume 1212.4(9)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_exptl_crystal_density_diffrn 1.349
_diffrn_ambient_temperature 293(2)
_refine_ls_R_factor_obs  .0828
_refine_ls_wR_factor_obs  .1769
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 N1  .2521(6)  .4113(10)  .6152(3)  .041(2) Uani d . 1 . N
 N2  .1994(7)  .0881(11)  .5528(4)  .051(2) Uani d . 1 . N
 N3  .3857(7)  .3108(11)  .5155(3)  .048(2) Uani d . 1 . N
 N4  .1539(6)  .4293(11)  .4995(3)  .040(2) Uani d . 1 . N
 C1  .1561(8)  .5266(13)  .5660(4)  .042(2) Uani d . 1 . C
 H1A  .058(4) .5260(13)  .5864(10)  .051 Uiso calc R 1 . H
 H1B  .1871(14)  .683(7) .5612(4)  .051 Uiso calc R 1 . H
 C2  .2908(8)  .4262(15)  .4712(4)  .056(3) Uani d . 1 . C
 H2A  .3192(19)  .554(8) .4663(6)  .067 Uiso calc R 1 . H
 H2B  .2884(8)  .368(4) .431(3) .067 Uiso calc R 1 . H
 C3  .1084(9)  .2115(13)  .5083(4)  .051(3) Uani d . 1 . C
 H3A  .1024(10)  .144(4) .463(2) .062 Uiso calc R 1 . H
 H3B  .017(5) .2118(13)  .5283(10)  .062 Uiso calc R 1 . H
 C4  .3368(9)  .0938(13)  .5231(4)  .051(3) Uani d . 1 . C
 H4A  .402(3) .012(4) .5544(15)  .061 Uiso calc R 1 . H
 H4B  .3352(8)  .022(4) .476(2) .061 Uiso calc R 1 . H
 C5  .2031(8)  .1851(13)  .6204(4)  .047(2) Uani d . 1 . C
 H5A  .271(3) .097(4) .6542(17)  .057 Uiso calc R 1 . H
 H5B  .102(5) .1821(13)  .6426(12)  .057 Uiso calc R 1 . H
 C6  .3924(7)  .4070(14)  .5827(4)  .047(2) Uani d . 1 . C
 H6A  .431(2) .567(7) .5782(4)  .056 Uiso calc R 1 . H
 H6B  .462(3) .319(4) .6156(16)  .056 Uiso calc R 1 . H
 C7  .2563(8)  .5138(16)  .6842(4)  .070(3) Uani d . 1 . C
 H7A  .2912(8)  .6542(16)  .6798(4)  .105 Uiso calc R 1 . H
 H7B  .3140(8)  .4341(16)  .7147(4)  .105 Uiso calc R 1 . H
 H7C  .1663(8)  .5191(16)  .7028(4)  .105 Uiso calc R 1 . H
 O4  .5368(6)  -.0803(11)  .6640(3)  .087(2) Uani d . 1 . O
 F1  .1320(6)  .5523(9)  .2890(3)  .108(2) Uani d . 1 . F
 O1  .0280(6)  .1771(10)  .3160(3)  .080(2) Uani d . 1 . O
 O3  .2104(7)  -.1117(10)  .3627(3)  .091(2) Uani d . 1 . O
 O2  .6086(6)  .5413(11)  .7218(3)  .097(2) Uani d . 1 . O
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
 N1  .040(4)  .042(4)  .041(4)  .003(4)  .008(3)  -.001(4)
 N2  .044(5)  .050(5)  .058(5)  .005(4)  -.004(4)  .001(4)
 N3  .042(4)  .054(5)  .048(5)  -.003(4)  .002(3)  -.005(4)
 N4  .047(5)  .042(5)  .031(4)  -.004(4)  .009(3)  -.001(4)
 C1  .043(5)  .045(5)  .038(5)  .008(5)  -.003(4)  .009(5)
 C2  .062(7)  .064(7)  .042(5)  -.006(6)  .001(5)  .008(5)
 C3  .047(6)  .051(6)  .056(6)  -.008(5)  .000(5)  -.005(5)
 C4  .059(7)  .032(6)  .062(6)  -.002(5)  .005(5)  -.003(5)
 C5  .051(6)  .052(6)  .039(5)  -.009(5)  .001(4)  .010(5)
 C6  .031(5)  .055(6)  .053(6)  -.003(5)  -.006(4)  -.014(5)
 C7  .066(6)  .091(8)  .053(6)  .001(6)  .005(5)  -.018(6)
 O4  .084(5)  .105(5)  .071(4)  .001(4)  -.015(3)  -.005(4)
 F1  .103(5)  .081(4)  .140(5)  -.009(4)  -.020(4)  -.001(4)
 O1  .079(5)  .082(5)  .080(4)  .005(4)  .013(3)  -.004(4)
 O3  .115(6)  .080(5)  .077(4)  .011(4)  -.003(4)  .001(4)
 O2  .090(5)  .092(5)  .108(6)  -.011(5)  .006(4)  .010(5)
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
 N1 C7 . 1.488(9) no
 N1 C5 . 1.520(9) no
 N1 C1 . 1.523(8) no
 N1 C6 . 1.525(9) no
 N2 C5 . 1.447(9) no
 N2 C3 . 1.466(9) no
 N2 C4 . 1.476(9) no
 N3 C6 . 1.440(9) no
 N3 C2 . 1.461(9) no
 N3 C4 . 1.468(10) no
 N4 C1 . 1.429(8) no
 N4 C2 . 1.460(9) no
 N4 C3 . 1.465(9) no
_cod_database_code 2006186