#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$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
loop_
_publ_author_name
' Lai, Long-Li '
' Liu, Ling-Kang '
' Shiao, Ming-Jen '
' Wen, Yuh-Sheng '
_publ_section_title
;
2,6-Bis(dimethylamino)-3,5-pyridinedicarbaldehyde
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1931
_journal_page_last               1933
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C11 H15 N3 O2'
_chemical_formula_sum            'C11 H15 N3 O2'
_chemical_formula_weight         221.26
_chemical_melting_point          413.1(10)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.358(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   18.3160(10)
_cell_length_b                   8.2700(10)
_cell_length_c                   7.4380(10)
_cell_measurement_temperature    298
_cell_volume                     1125.7(2)
_diffrn_ambient_temperature      298
_exptl_crystal_density_diffrn    1.306
_refine_ls_R_factor_obs          0.033
_refine_ls_wR_factor_obs         0.041
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '139-141\%' was changed to
'413.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_atom_site_thermal_displace_type' tag value 'Uij' was
replaced with 'Uani' value 9 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2010272
loop_
_symmetry_equiv_pos_as_xyz
-x,-y,-z
-x,y,1/2-z
x,-y,1/2+z
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_
_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) Uani ? ? ? ? N
N2 0.12390(10) 0.1030(2) 0.2384(2) 0.0500(10) Uani ? ? ? ? N
O1 0.16560(10) 0.4129(2) 0.0199(2) 0.0650(10) Uani ? ? ? ? O
C1 0.06260(10) 0.1932(2) 0.2303(2) 0.0390(10) Uani ? ? ? ? C
C2 0.06310(10) 0.3653(2) 0.2025(3) 0.0400(10) Uani ? ? ? ? C
C3 0 0.4436(4) 0.2500 0.043(2) Uani ? ? ? ? C
C4 0.11700(10) 0.4606(3) 0.1118(3) 0.050(2) Uani ? ? ? ? C
C5 0.19620(10) 0.1701(4) 0.2817(4) 0.0670(10) Uani ? ? ? ? C
C6 0.1176(2) -0.0729(3) 0.2419(5) 0.072(2) Uani ? ? ? ? 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_
_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) ?