#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012084.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_2012084
loop_
_publ_author_name
'Daniel E. Lynch'
'Ian McClenaghan'
_publ_section_title
;
2-Amino-4-(4-pyridyl)pyrimidine and the 1:1 adduct with 4-aminobenzoic
acid
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              830
_journal_page_last               832
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C9 H8 N4'
_chemical_formula_sum            'C9 H8 N4'
_chemical_formula_weight         172.19
_chemical_melting_point          354.5(15)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.35(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.450(2)
_cell_length_b                   13.689(3)
_cell_length_c                   6.4390(10)
_cell_measurement_temperature    150(2)
_cell_volume                     810.4(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.411
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '353-356 K' was changed to
'354.5(15)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012084
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'
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 -.24503(12) .86156(8) -.25879(16) .0263(3) Uani d . 1 . . N
C2 -.14313(14) .90228(9) -.35034(18) .0229(3) Uani d . 1 . . C
N21 -.18924(13) .93476(9) -.55106(16) .0287(3) Uani d . 1 . . N
H21 -.283(2) .9241(11) -.627(2) .040(4) Uiso d . 1 . . H
H22 -.1250(18) .9663(11) -.615(2) .045(4) Uiso d . 1 . . H
N3 -.00036(11) .91179(7) -.25774(15) .0227(3) Uani d . 1 . . N
C4 .04501(14) .87496(8) -.06011(19) .0218(3) Uani d . 1 . . C
C5 -.05131(14) .83165(9) .04571(19) .0265(3) Uani d . 1 . . C
H5 -.0194 .8060 .1859 .033 Uiso calc R 1 . . H
C6 -.19526(14) .82755(9) -.0619(2) .0272(3) Uani d . 1 . . C
H6 -.2628 .7988 .0085 .034 Uiso calc R 1 . . H
C7 .20356(15) .87872(9) .03404(19) .0232(3) Uani d . 1 . . C
C8 .26123(16) .87555(10) .2533(2) .0302(3) Uani d . 1 . . C
H8 .1988 .8711 .3492 .038 Uiso calc R 1 . . H
C9 .41009(17) .87887(10) .3299(2) .0353(4) Uani d . 1 . . C
H9 .4472 .8772 .4801 .044 Uiso calc R 1 . . H
N10 .50522(13) .88427(9) .20589(19) .0350(3) Uani d . 1 . . N
C11 .44911(16) .88593(10) -.0045(2) .0332(4) Uani d . 1 . . C
H10 .5144 .8892 -.0965 .042 Uiso calc R 1 . . H
C12 .30230(15) .88321(10) -.0957(2) .0286(3) Uani d . 1 . . C
H12 .2686 .8844 -.2466 .036 Uiso calc R 1 . . 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
N1 .0204(6) .0303(6) .0285(6) .0002(4) .0061(4) .0022(4)
C2 .0215(7) .0232(6) .0236(6) .0005(5) .0040(5) -.0017(5)
N21 .0210(7) .0398(7) .0230(5) -.0022(5) .0002(5) .0041(5)
N3 .0215(6) .0249(6) .0209(5) -.0005(4) .0031(4) .0001(4)
C4 .0229(7) .0210(6) .0212(6) .0010(5) .0041(5) -.0018(4)
C5 .0265(8) .0292(7) .0232(6) .0019(5) .0049(5) .0039(5)
C6 .0250(8) .0288(7) .0294(7) .0005(5) .0093(5) .0042(5)
C7 .0236(7) .0213(6) .0229(6) .0001(5) .0018(5) .0011(5)
C8 .0281(8) .0376(8) .0236(6) -.0019(6) .0034(5) .0002(5)
C9 .0330(9) .0451(9) .0237(7) -.0033(6) -.0018(6) .0014(6)
N10 .0238(7) .0460(7) .0312(6) -.0010(5) -.0019(5) .0056(5)
C11 .0228(8) .0445(8) .0309(7) .0034(6) .0034(6) .0057(6)
C12 .0255(8) .0364(8) .0226(6) .0021(6) .0029(5) .0042(5)
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 C6 . 1.3303(16) ?
N1 C2 . 1.3592(16) ?
C2 N21 . 1.3408(15) ?
C2 N3 . 1.3496(17) ?
N21 H21 . .919(18) ?
N21 H22 . .917(16) ?
N3 C4 . 1.3436(16) ?
C4 C5 . 1.3895(17) ?
C4 C7 . 1.482(2) ?
C5 C6 . 1.3779(19) ?
C5 H5 . .95 ?
C6 H6 . .95 ?
C7 C12 . 1.3899(19) ?
C7 C8 . 1.3914(17) ?
C8 C9 . 1.380(2) ?
C8 H8 . .95 ?
C9 N10 . 1.3349(18) ?
C9 H9 . .95 ?
N10 C11 . 1.3358(18) ?
C11 C12 . 1.377(2) ?
C11 H10 . .95 ?
C12 H12 . .95 ?