#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008208.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_2008208
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  377
_journal_page_last  381
_publ_section_title
;
 Three 2,4,6-trimethylpyridine benzoic acid
 complexes at 150 K
;
loop_
_publ_author_name
  'Foces-Foces, C.'
  'Llamas-Saiz, A.L.'
  'Lorente, P'
  'Golubev, N.S.'
  'Limbach, H.-H.'
_chemical_formula_moiety  'C8 H11 N.C7 H6 O2'
_chemical_formula_sum  'C15 H17 N O2'
_chemical_formula_weight  243.305
_chemical_melting_point  339
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  -P_2ybc
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,1/2+y,1/2-z
  -x,-y,-z
  +x,1/2-y,1/2+z
_cell_length_a  7.4875(6)
_cell_length_b  14.4756(14)
_cell_length_c  12.1879(12)
_cell_angle_alpha  90.00000
_cell_angle_beta  92.702(7)
_cell_angle_gamma  90.00000
_cell_volume  1319.5(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.225
_exptl_crystal_density_meas  None
_diffrn_ambient_temperature  150
_refine_ls_R_factor_obs  .068
_refine_ls_wR_factor_obs  .091
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_calc_attached_atom
  N1 .6489(4) .4047(2) .0938(2) .0340(10)
  Uani ? ?
  C2 .5842(4) .3525(3) .1755(3) .035(2) Uani ? ?
  C3 .5832(5) .2581(3) .1708(3) .038(2) Uani ? ?
  C4 .6507(5) .2121(3) .0811(3) .040(2) Uani ? ?
  C5 .7161(5) .2667(3) -.0024(3) .039(2) Uani ? ?
  C6 .7133(4) .3614(3) .0058(3) .036(2) Uani ? ?
  C7 .5177(5) .4049(3) .2715(3) .045(2) Uani ? ?
  C8 .6549(7) .1088(3) .0758(4) .057(2) Uani ? ?
  C9 .7822(5) .4223(3) -.0825(3) .045(2) Uani ? ?
  C10 .7835(5) .6221(3) .1766(3) .037(2) Uani ? ?
  C11 .8345(4) .7200(2) .1567(3) .034(2) Uani ? ?
  C12 .8023(5) .7617(3) .0541(3) .038(2) Uani ? ?
  C13 .8574(5) .8525(3) .0369(3) .043(2) Uani ? ?
  C14 .9416(5) .9018(3) .1209(3) .043(2) Uani ? ?
  C15 .9721(5) .8615(3) .2238(3) .044(2) Uani ? ?
  C16 .9200(5) .7708(3) .2407(3) .040(2) Uani ? ?
  O17 .6935(4) .5837(2) .0938(2) .0470(10)
  Uani ? ?
  O18 .8236(4) .5819(2) .2622(2) .054(2) Uani ? ?
  H3 .54370 .22205 .23307 .03734 Uiso ? ?
  H5 .75489 .23645 -.06710 .03843 Uiso ? ?
  H71 .41444 .43830 .24861 .04491 Uiso ? ?
  H72 .59226 .46078 .29356 .04491 Uiso ? ?
  H73 .48284 .36302 .33714 .04491 Uiso ? ?
  H81 .54546 .08706 .08836 .05735 Uiso ? ?
  H82 .69721 .07957 .00600 .05735 Uiso ? ?
  H83 .72300 .08236 .13212 .05735 Uiso ? ?
  H91 .89889 .45631 -.05228 .04539 Uiso ? ?
  H92 .70817 .47354 -.10347 .04539 Uiso ? ?
  H93 .80274 .38648 -.15235 .04539 Uiso ? ?
  H12 .74816 .72552 .00166 .03781 Uiso ? ?
  H13 .83783 .88505 -.03382 .04252 Uiso ? ?
  H14 .97733 .96618 .11303 .04260 Uiso ? ?
  H15 1.03261 .89483 .28428 .04298 Uiso ? ?
  H16 .93771 .73705 .30892 .03994 Uiso ? ?
  H17 .681(6) .509(3) .098(4) .030(10)
  Uiso ? ?
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 .0300(10)
  .038(2) .0330(10)
  -.0020(10)
  -.0060(10)
  .0010(10)
  C2 .030(2) .044(2) .032(2) -.0010(10)
  -.0050(10)
  .0000(10)
  C3 .035(2) .042(2) .034(2) -.0010(10)
  -.0030(10)
  .0050(10)
  C4 .040(2) .039(2) .040(2) .0010(10)
  -.0090(10)
  .004(2)
  C5 .037(2) .044(2) .035(2) .002(2) -.0070(10)
  .0000(10)
  C6 .031(2) .044(2) .031(2) -.0030(10)
  -.0080(10)
  .0020(10)
  C7 .045(2) .048(2) .042(2) .003(2) .002(2) -.004(2)
  C8 .072(3) .041(2) .058(3) .003(2) .001(2) .003(2)
  C9 .052(2) .048(2) .036(2) -.002(2) .002(2) .005(2)
  C10 .033(2) .039(2) .039(2) .0020(10)
  -.0060(10)
  -.002(2)
  C11 .030(2) .036(2) .035(2) .0030(10)
  -.0080(10)
  -.0030(10)
  C12 .036(2) .040(2) .038(2) .0030(10)
  -.0080(10)
  -.0020(10)
  C13 .044(2) .040(2) .043(2)  .000(2) -.002(2) .005(2)
  C14 .034(2) .037(2) .057(2) .001(2) -.002(2) .002(2)
  C15 .034(2) .042(2) .053(2) -.001(2) -.010(2) -.011(2)
  C16 .039(2) .043(2) .038(2) .004(2) -.0100(10)
  -.002(2)
  O17 .054(2) .0390(10)
  .0450(10)
  -.0060(10)
  -.0180(10)
  -.0010(10)
  O18 .076(2) .046(2) .0380(10)
  -.0040(10)
  -.0170(10)
  .0060(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C6 . . 1.351(4) yes
  N1 C2 . . 1.357(4) yes
  C2 C3 . . 1.369(5) ?
  C2 C7 . . 1.498(5) ?
  C3 H3 . . .978(4) ?
  C3 C4 . . 1.395(5) ?
  C4 C5 . . 1.395(5) ?
  C4 C8 . . 1.498(6) ?
  C5 H5 . . .959(4) ?
  C5 C6 . . 1.375(5) ?
  C6 C9 . . 1.500(5) ?
  C7 H71 . . .943(4) ?
  C7 H73 . . 1.047(4) ?
  C7 H72 . . 1.014(4) ?
  C8 H81 . . .898(5) ?
  C8 H83 . . .919(5) ?
  C8 H82 . . 1.014(5) ?
  C9 H92 . . .954(4) ?
  C9 H93 . . 1.015(4) ?
  C9 H91 . . 1.054(4) ?
  C10 O18 . . 1.219(5) yes
  C10 O17 . . 1.310(4) yes
  C10 C11 . . 1.491(5) yes
  C11 C16 . . 1.391(5) ?
  C11 C12 . . 1.398(5) ?
  C12 H12 . . .908(4) ?
  C12 C13 . . 1.396(5) ?
  C13 H13 . . .987(4) ?
  C13 C14 . . 1.376(5) ?
  C14 H14 . . .975(4) ?
  C14 C15 . . 1.392(6) ?
  C15 H15 . . .974(4) ?
  C15 C16 . . 1.388(5) ?
  C16 H16 . . .968(4) ?
  O17 H17 . . 1.09(5) ?