#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010272.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_2010272
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1931
_journal_page_last  1933
_publ_section_title
;
2,6-Bis(dimethylamino)-3,5-pyridinedicarbaldehyde
;
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  ' Lai, Long-Li '
  ' Liu, Ling-Kang '
  ' Shiao, Ming-Jen '
  ' Wen, Yuh-Sheng '
_chemical_formula_moiety  'C11 H15 N3 O2'
_chemical_formula_sum  'C11 H15 N3 O2'
_chemical_formula_weight  221.26
_chemical_melting_point  '139-141\%'
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  '-x,-y,-z'
  '-x,y,1/2-z'
  'x,-y,1/2+z'
_cell_length_a  18.3160(10)
_cell_length_b  8.2700(10)
_cell_length_c  7.4380(10)
_cell_angle_alpha  90.0
_cell_angle_beta  92.358(3)
_cell_angle_gamma  90.0
_cell_volume  1125.7(2)
_cell_formula_units_Z  4
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.306
_diffrn_ambient_temperature  298
_refine_ls_R_factor_obs  0.033
_refine_ls_wR_factor_obs  0.041
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
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_type_symbol
  N1 0 0.1135(3) 0.2500 0.0410(10)
  Uij ? ? ? ? N
  N2 0.12390(10)
  0.1030(2) 0.2384(2) 0.0500(10)
  Uij ? ? ? ? N
  O1 0.16560(10)
  0.4129(2) 0.0199(2) 0.0650(10)
  Uij ? ? ? ? O
  C1 0.06260(10)
  0.1932(2) 0.2303(2) 0.0390(10)
  Uij ? ? ? ? C
  C2 0.06310(10)
  0.3653(2) 0.2025(3) 0.0400(10)
  Uij ? ? ? ? C
  C3 0 0.4436(4) 0.2500 0.043(2) Uij ? ? ? ? C
  C4 0.11700(10)
  0.4606(3) 0.1118(3) 0.050(2) Uij ? ? ? ? C
  C5 0.19620(10)
  0.1701(4) 0.2817(4) 0.0670(10)
  Uij ? ? ? ? C
  C6 0.1176(2) -0.0729(3) 0.2419(5) 0.072(2) Uij ? ? ? ? C
  H3 0.000 0.556(4) 0.250 0.043(7) Uiso ? ? ? ? H
  H4 0.1080(10)
  0.583(3) 0.122(3) 0.065(7) Uiso ? ? ? ? H
  H51 0.2200(10)
  0.092(3) 0.368(4) 0.095(9) Uiso ? ? ? ? H
  H52 0.2250(10)
  0.174(3) 0.177(4) 0.088(8) Uiso ? ? ? ? H
  H53 0.1920(10)
  0.291(4) 0.340(4) 0.090(9) Uiso ? ? ? ? H
  H61 0.162(2) -0.119(4) 0.203(5) 0.128(12) Uiso ? ? ? ? H
  H62 0.1090(10)
  -0.115(4) 0.354(4) 0.106(11) Uiso ? ? ? ? H
  H63 0.078(2) -0.115(4) 0.155(4) 0.114(12) Uiso ? ? ? ? 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
_atom_site_aniso_type_symbol
  N1 4.12(13) 3.72(13) 4.32(13) 0.00 0.59(10) 0.00 N
  N2 4.15(10) 5.50(12) 5.36(11) 1.25(8) 0.58(8) 0.49(8) N
  O1 5.07(10) 7.68(12) 6.68(11) -0.69(8) 1.85(8) 0.14(8) O
  C1 3.77(11) 4.60(13) 3.28(11) 0.36(9) 0.32(8) -0.17(8) C
  C2 3.41(10) 4.26(12) 4.28(11) -0.29(8) 0.08(8) -0.20(9) C
  C3 4.63(17) 3.54(17) 4.79(17) 0.00 0.32(13) 0.00 C
  C4 4.39(12) 5.21(14) 5.87(14) -0.71(10) 0.44(11) -0.20(10) C
  C5 3.87(14) 9.9(2)  6.28(17) 1.55(13) 0.17(12) 0.80(15) C
  C6 8.2(2)  5.46(16) 8.0(2)  2.83(14) 2.01(17) 1.10(14) C
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 . . 1.336(2) yes
  N2 C1 . . 1.348(2) yes
  N2 C5 . . 1.459(3) yes
  N2 C6 . . 1.460(3) yes
  O1 C4 . . 1.211(3) yes
  C1 C2 . . 1.438(3) yes
  C2 C3 . . 1.383(4) yes
  C2 C4 . . 1.451(3) yes
  C3 H3 . . 0.93(3) ?
  C4 H4 . . 1.03(2) ?
  C5 H51 . . 0.99(3) ?
  C5 H52 . . 0.96(3) ?
  C5 H53 . . 1.10(3) ?
  C6 H61 . . 0.96(3) ?
  C6 H62 . . 0.92(3) ?
  C6 H63 . . 1.01(3) ?