#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2200103.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_2200103
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o202
_journal_page_last  o204
_publ_section_title
;
5-Dimethylamino-N,N-dimethyl-3-(4-pyridyl)-2,4-pentadieniminium
tetrafluoroborate
;
_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
  'Ferguson, George'
  'Jennings, Michael C.'
  'McAlees, Alan J.'
  'McCrindle, Robert'
_chemical_formula_moiety  'C14 H20 N3, B F4'
_chemical_formula_sum  'C14 H20 B F4 N3'
_chemical_formula_iupac  'C14 H20 N3 1+, B F4 1-'
_chemical_formula_weight  317.14
_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  7.982(2)
_cell_length_b  10.492(2)
_cell_length_c  19.950(3)
_cell_angle_alpha  90.00
_cell_angle_beta  106.578(19)
_cell_angle_gamma  90.00
_cell_volume  1601.3(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293.0(10)
_exptl_crystal_density_diffrn  1.315
_diffrn_ambient_temperature  293.0(10)
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
  N1  .3035(2)  -.17387(18)  -.05512(9)  .0492(5) Uani d . 1 . . N
  N2  .1476(2)  .36189(17)  .14546(9)  .0498(5) Uani d . 1 . . N
  N31  .2935(3)  -.1981(2)  .25025(12)  .0687(6) Uani d . 1 . . N
  C1  .3017(3)  -.1229(2)  .00465(11)  .0460(5) Uani d . 1 . . C
  H1  .3292  -.1754  .0438  .055 Uiso calc R 1 . . H
  C2  .2618(3)  .0037(2)  .01395(10)  .0460(5) Uani d . 1 . . C
  H2  .2446  .0585  -.0240  .055 Uiso calc R 1 . . H
  C3  .2459(3)  .05342(19)  .07643(10)  .0416(5) Uani d . 1 . . C
  C4  .2132(3)  .1838(2)  .08161(11)  .0462(5) Uani d . 1 . . C
  H4  .2117  .2353  .0435  .055 Uiso calc R 1 . . H
  C5  .1832(3)  .2406(2)  .13913(10)  .0437(5) Uani d . 1 . . C
  H5  .1884  .1884  .1773  .052 Uiso calc R 1 . . H
  C11  .3487(4)  -.3066(2)  -.06035(14)  .0655(7) Uani d . 1 . . C
  H11A  .3656  -.3474  -.0158  .098 Uiso calc R 1 . . H
  H11B  .4545  -.3120  -.0740  .098 Uiso calc R 1 . . H
  H11C  .2559  -.3485  -.0947  .098 Uiso calc R 1 . . H
  C12  .2575(4)  -.1003(2)  -.11992(11)  .0596(6) Uani d . 1 . . C
  H12A  .1396  -.0699  -.1293  .089 Uiso calc R 1 . . H
  H12B  .2672  -.1535  -.1578  .089 Uiso calc R 1 . . H
  H12C  .3355  -.0291  -.1152  .089 Uiso calc R 1 . . H
  C21  .1195(4)  .4114(3)  .20963(13)  .0647(7) Uani d . 1 . . C
  H21A  .1345  .3440  .2434  .097 Uiso calc R 1 . . H
  H21B  .0030  .4449  .1998  .097 Uiso calc R 1 . . H
  H21C  .2023  .4780  .2280  .097 Uiso calc R 1 . . H
  C22  .1389(4)  .4541(2)  .09001(14)  .0717(8) Uani d . 1 . . C
  H22A  .2544  .4694  .0861  .108 Uiso calc R 1 . . H
  H22B  .0903  .5325  .1008  .108 Uiso calc R 1 . . H
  H22C  .0663  .4211  .0465  .108 Uiso calc R 1 . . H
  C32  .1698(4)  -.2136(2)  .18975(14)  .0626(7) Uani d . 1 . . C
  H32  .0928  -.2815  .1858  .075 Uiso calc R 1 . . H
  C33  .1494(3)  -.1348(2)  .13284(12)  .0516(5) Uani d . 1 . . C
  H33  .0611  -.1502  .0918  .062 Uiso calc R 1 . . H
  C34  .2616(3)  -.03225(19)  .13724(10)  .0406(5) Uani d . 1 . . C
  C35  .3878(3)  -.0138(2)  .20049(10)  .0494(5) Uani d . 1 . . C
  H35  .4642  .0550  .2065  .059 Uiso calc R 1 . . H
  C36  .3987(4)  -.0986(3)  .25434(12)  .0625(7) Uani d . 1 . . C
  H36  .4853  -.0853  .2962  .075 Uiso calc R 1 . . H
  B1  .3106(3)  .1668(2)  .37692(11)  .0590(7) Uani d D 1 . . B
  F1  .2062(2)  .13381(19)  .31236(9)  .0938(6) Uani d D 1 . . F
  F2  .4698(3)  .1104(3)  .39202(14)  .1248(13) Uani d PD  .918(5) . . F
  F3  .2298(4)  .1316(4)  .42561(14)  .1420(14) Uani d PD  .918(5) . . F
  F4  .3280(4)  .29452(18)  .38245(16)  .1267(13) Uani d PD  .918(5) . . F
  F12  .4433(18)  .2401(19)  .3687(4)  .101(7) Uiso d PD  .082(5) . . F
  F13  .376(3)  .0601(6)  .4128(5)  .101(7) Uiso d PD  .082(5) . . F
  F14  .2162(12)  .233(2)  .4114(6)  .101(7) Uiso d PD  .082(5) . . F
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  .0584(11)  .0492(10)  .0425(9)  .0009(8)  .0183(8)  -.0048(8)
  N2  .0618(11)  .0421(10)  .0459(10)  .0054(8)  .0161(8)  .0013(8)
  N31  .0935(17)  .0622(13)  .0594(13)  .0108(12)  .0361(12)  .0184(10)
  C1  .0524(12)  .0485(12)  .0388(10)  .0020(9)  .0160(9)  -.0011(9)
  C2  .0562(12)  .0465(11)  .0361(10)  .0018(10)  .0143(9)  .0041(8)
  C3  .0448(10)  .0428(11)  .0372(9)  -.0003(9)  .0115(8)  .0018(8)
  C4  .0584(13)  .0431(11)  .0380(10)  .0002(9)  .0153(9)  .0040(8)
  C5  .0478(11)  .0410(11)  .0419(10)  .0006(9)  .0123(9)  .0044(8)
  C11  .0806(17)  .0556(14)  .0628(15)  .0082(13)  .0244(13)  -.0095(12)
  C12  .0818(17)  .0616(15)  .0404(11)  -.0013(13)  .0255(11)  -.0054(10)
  C21  .0826(18)  .0567(14)  .0601(14)  .0129(13)  .0288(13)  -.0065(12)
  C22  .105(2)  .0480(14)  .0655(16)  .0155(14)  .0294(15)  .0156(12)
  C32  .0819(17)  .0470(13)  .0694(16)  -.0043(12)  .0384(14)  .0056(11)
  C33  .0617(13)  .0453(12)  .0509(12)  -.0026(10)  .0211(10)  -.0002(10)
  C34  .0491(11)  .0394(10)  .0370(9)  .0054(8)  .0179(8)  .0010(8)
  C35  .0531(12)  .0545(13)  .0416(11)  .0011(10)  .0152(9)  .0040(9)
  C36  .0672(15)  .0764(17)  .0436(12)  .0133(13)  .0153(11)  .0130(12)
  B1  .0675(17)  .0479(14)  .0597(16)  -.0004(13)  .0150(13)  -.0053(12)
  F1  .0918(12)  .1004(14)  .0806(12)  .0026(10)  .0105(9)  -.0291(10)
  F2  .0929(17)  .155(3)  .1112(19)  .0495(17)  .0042(13)  -.0369(17)
  F3  .153(3)  .182(3)  .1065(19)  -.034(2)  .0625(18)  .0211(18)
  F4  .155(3)  .0539(12)  .151(2)  -.0137(14)  .0111(19)  -.0174(13)
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 C1 . 1.311(3) y
  N1 C11 . 1.450(3) y
  N1 C12 . 1.460(3) y
  C1 C2 . 1.390(3) y
  C1 H1 .  .93 ?
  C2 C3 . 1.390(3) y
  C2 H2 .  .93 ?
  C3 C4 . 1.402(3) y
  C3 C34 . 1.486(3) y
  C4 C5 . 1.373(3) y
  C4 H4 .  .93 ?
  C5 H5 .  .93 ?
  N2 C5 . 1.318(3) y
  N2 C21 . 1.457(3) y
  N2 C22 . 1.456(3) y
  N31 C32 . 1.333(4) y
  N31 C36 . 1.328(4) y
  C32 C33 . 1.376(3) ?
  C32 H32 .  .93 ?
  C33 C34 . 1.386(3) ?
  C33 H33 .  .93 ?
  C34 C35 . 1.385(3) ?
  C35 C36 . 1.378(3) ?
  C35 H35 .  .93 ?
  C36 H36 .  .93 ?
  C11 H11A .  .96 ?
  C11 H11B .  .96 ?
  C11 H11C .  .96 ?
  C12 H12A .  .96 ?
  C12 H12B .  .96 ?
  C12 H12C .  .96 ?
  C21 H21A .  .96 ?
  C21 H21B .  .96 ?
  C21 H21C .  .96 ?
  C22 H22A .  .96 ?
  C22 H22B .  .96 ?
  C22 H22C .  .96 ?
  B1 F1 . 1.364(2) ?
  B1 F2 . 1.356(2) ?
  B1 F3 . 1.361(2) ?
  B1 F4 . 1.348(2) ?
  B1 F12 . 1.356(3) ?
  B1 F13 . 1.351(3) ?
  B1 F14 . 1.350(3) ?