#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2200608.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_2200608
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2001
_journal_volume  57
_journal_page_first  o1113
_journal_page_last  o1115
_publ_section_title
;
2,6-Dimethylpyrazine at 20 K: a neutron-diffraction study
;
loop_
_publ_author_name
  'Kaiser-Morris, Erika'
  'Nicola\"i, Beatrice'
  'Cousson, Alain'
  'Paulus, Werner'
  'Fillaux, Francois'
_chemical_name_common  2,6DMP
_chemical_formula_moiety  'C6 H8 N2'
_chemical_formula_sum  'C6 H8 N2'
_chemical_formula_iupac  'C6 H8 N2'
_chemical_formula_weight  108.14
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/a'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x+1/2,y+1/2,-z'
  'x+1/2,-y+1/2,z'
_cell_length_a  7.288(5)
_cell_length_b  10.730(10)
_cell_length_c  7.444(7)
_cell_angle_alpha  90
_cell_angle_beta  90.10(8)
_cell_angle_gamma  90
_cell_volume  582.4
_cell_formula_units_Z  4
_cell_measurement_temperature  20
_exptl_crystal_density_diffrn  1.23
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_occupancy
  N1  .12257(8)  .98276(5)  .23638(8)  .0070 Uani 1.0000
  N2  .19670(7)  .74325(5)  .36768(7)  .0057 Uani 1.0000
  C1  .19500(11)  .96465(7)  .39920(10)
  .0062 Uani 1.0000
  C2  .23295(11)  .84500(7)  .46580(10)
  .0052 Uani 1.0000
  C3  .12450(10)
  .76032(7)  .20383(11)  .0049 Uani 1.0000
  C4  .08847(11)  .88000(7)  .13941(11)  .0060 Uani 1.0000
  C5  .31567(12)  .82858(8)  .64895(11)  .0080 Uani 1.0000
  C6  .08306(11)  .64661(8)  .09342(11)  .0079 Uani 1.0000
  H11  .2239(3) 1.04718(17)  .4806(3)  .0215 Uani 1.0000
  H41  .0295(3)  .8933(2)  .0052(3)  .0205 Uani 1.0000
  H51  .3174(6)  .7323(2)  .6885(4)  .0437 Uani 1.0000
  H52  .4564(4)  .8622(4)  .6503(4)  .0447 Uani 1.0000
  H53  .2403(5)  .8820(3)  .7480(3)  .0439 Uani 1.0000
  H61  .0101(6)  .6703(3)  -.0285(4)  .0422 Uani 1.0000
  H62  .2068(3)  .5988(3)  .0548(5)  .0441 Uani 1.0000
  H63  .0000(5)  .5815(2)  .1698(4)  .0374 Uani 1.0000
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  .0092(2)  .0050(2)  .0067(2)  .00117(18)  -.00155(17)  .00074(17)
  N2  .0075(2)  .0043(2)  .0052(2)  .00022(17)  -.00173(19)  .00042(16)
  C1  .0090(3)  .0033(3)  .0062(3)  .0001(2)  -.0013(2)  -.0004(2)
  C2  .0071(3)  .0046(3)  .0041(3)  -.0003(2)  -.0014(2)  .0002(2)
  C3  .0058(3)  .0048(3)  .0042(3)  -.0004(2)  -.0013(2)  -.0001(2)
  C4  .0073(3)  .0052(3)  .0053(3)  .0002(2)  -.0017(2)  .0010(2)
  C5  .0111(3)  .0075(3)  .0054(3)  -.0002(3)  -.0035(3)  -.0002(2)
  C6  .0087(3)  .0067(3)  .0083(3)  -.0007(3)  -.0021(3)  -.0020(3)
  H11  .0320(10)
  .0122(7)  .0198(8)  .0016(7)  -.0060(7)  -.0047(6)
  H41  .0271(9)  .0196(8)  .0147(7)  .0013(7)  -.0088(7)  .0026(6)
  H51  .081(2)  .0180(9)  .0319(13)  -.0042(12)  -.0274(14)  .0070(8)
  H52  .0250(10)
  .078(2)  .0317(11)  -.0182(13)  -.0105(9)  .0152(13)
  H53  .0547(16)  .0587(18)  .0184(9)  .0308(15)  -.0010(10)
  -.0110(10)
  H61  .070(2)  .0286(12)  .0280(11)  .0020(12)  -.0292(13)  -.0041(9)
  H62  .0210(10)
  .0407(14)  .071(2)  .0046(9)  .0017(11)  -.0339(14)
  H63  .0537(16)  .0260(11)  .0325(11)  -.0220(11)  .0127(11)  -.0061(8)
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 C1 . . 1.3354(9) yes
  N1 C4 . . 1.3410(10)
  yes
  N2 C2 . . 1.3399(9) yes
  N2 C3 . . 1.3400(10)
  yes
  C1 C2 . . 1.4040(11) yes
  C1 H11 . . 1.0937(19) no
  C2 C5 . . 1.5005(11) yes
  C3 C4 . . 1.3960(11) yes
  C3 C6 . . 1.5019(11) yes
  C4 H41 . . 1.0963(19) no
  C5 H51 . . 1.074(2) no
  C5 H52 . . 1.087(3) no
  C5 H53 . . 1.084(3) no
  C6 H61 . . 1.081(3) no
  C6 H62 . . 1.078(2) no
  C6 H63 . . 1.086(3) no