#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011557.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_2011557
loop_
_publ_author_name
'Lynch, Daniel E.'
'McClenaghan, Ian'
_publ_section_title
;
2-Amino-6-chloro-4-(1-phenylethylamino)pyrimidine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e534
_journal_page_last               e534
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H13 Cl N4'
_chemical_formula_weight         248.71
_chemical_melting_point          415.0(10)
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   17.4851(7)
_cell_length_b                   17.4851(6)
_cell_length_c                   16.2878(9)
_cell_measurement_temperature    150(2)
_cell_volume                     4979.6(4)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.327
_[local]_cod_cif_authors_sg_H-M  'I 41/a'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '414-416 K' was changed to
'415.0(10)' - 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               2011557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'
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 .31739(9) .31705(9) .20507(10) .0320(4) Uani d . 1 . . N
C2 .36717(11) .29808(11) .26613(12) .0303(5) Uani d . 1 . . C
N21 .34152(10) .24900(10) .32285(10) .0401(5) Uani d . 1 . . N
H21 .3718 .2342 .3630 .050 Uiso calc R 1 . . H
H22 .2944 .2315 .3200 .050 Uiso calc R 1 . . H
N3 .43912(9) .32257(9) .27372(9) .0306(4) Uani d . 1 . . N
C4 .46688(11) .36657(10) .21254(12) .0301(5) Uani d . 1 . . C
C5 .42008(11) .38992(11) .14655(12) .0310(5) Uani d . 1 . . C
H5 .4383 .4219 .1036 .039 Uiso calc R 1 . . H
C6 .34694(11) .36324(11) .14893(12) .0306(5) Uani d . 1 . . C
Cl6 .28398(3) .38817(3) .06998(3) .0423(2) Uani d . 1 . . Cl
N41 .54094(9) .38579(9) .21952(10) .0350(4) Uani d . 1 . . N
H41 .5654 .3692 .2632 .044 Uiso calc R 1 . . H
C42 .58444(12) .43178(11) .16105(13) .0355(5) Uani d . 1 . . C
H42 .5584 .4824 .1551 .044 Uiso calc R 1 . . H
C43 .66346(13) .44519(14) .19751(15) .0485(6) Uani d . 1 . . C
H431 .6584 .4704 .2509 .061 Uiso calc R 1 . . H
H432 .6933 .4777 .1605 .061 Uiso calc R 1 . . H
H433 .6896 .3960 .2046 .061 Uiso calc R 1 . . H
C44 .59000(10) .39531(11) .07702(12) .0319(5) Uani d . 1 . . C
C45 .59478(12) .44099(12) .00766(13) .0393(5) Uani d . 1 . . C
H45 .5921 .4950 .0131 .049 Uiso calc R 1 . . H
C46 .60340(13) .40891(13) -.06919(13) .0442(6) Uani d . 1 . . C
H46 .6066 .4410 -.1161 .055 Uiso calc R 1 . . H
C47 .60735(12) .33102(13) -.07838(14) .0416(6) Uani d . 1 . . C
H47 .6136 .3090 -.1313 .052 Uiso calc R 1 . . H
C48 .60210(13) .28490(13) -.00951(14) .0483(6) Uani d . 1 . . C
H48 .6046 .2309 -.0152 .060 Uiso calc R 1 . . H
C49 .59323(13) .31706(12) .06741(14) .0442(6) Uani d . 1 . . C
H49 .5893 .2849 .1142 .055 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 .0349(9) .0330(9) .0281(9) .0007(7) -.0003(7) .0028(7)
C2 .0375(12) .0285(11) .0249(10) .0017(8) -.0008(8) -.0004(8)
N21 .0404(11) .0489(11) .0310(10) -.0110(8) -.0057(8) .0131(8)
N3 .0362(10) .0298(9) .0257(9) -.0002(7) -.0016(7) .0008(7)
C4 .0352(11) .0263(10) .0287(10) .0002(8) -.0003(8) -.0037(8)
C5 .0363(11) .0280(10) .0288(11) -.0014(8) -.0005(9) .0050(8)
C6 .0374(11) .0261(10) .0282(10) .0032(8) -.0038(8) .0012(8)
Cl6 .0395(3) .0475(4) .0399(4) .0003(2) -.0080(2) .0143(2)
N41 .0362(10) .0372(10) .0315(10) -.0049(7) -.0046(7) .0037(7)
C42 .0382(12) .0302(11) .0382(12) -.0047(8) .0000(9) .0032(9)
C43 .0432(13) .0530(15) .0494(15) -.0159(11) -.0046(11) -.0010(12)
C44 .0253(10) .0321(11) .0383(12) -.0015(8) -.0025(8) .0017(9)
C45 .0439(13) .0306(11) .0435(13) -.0010(9) .0036(10) .0066(10)
C46 .0498(14) .0462(14) .0366(13) .0035(10) .0014(10) .0094(10)
C47 .0401(12) .0496(14) .0350(12) .0059(10) -.0011(10) -.0022(10)
C48 .0622(16) .0364(13) .0463(15) .0080(10) -.0023(12) -.0011(11)
C49 .0613(15) .0327(12) .0387(13) .0027(10) -.0002(11) .0064(10)
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 . 1.325(2) ?
N1 C2 . 1.363(2) ?
C2 N3 . 1.335(3) ?
C2 N21 . 1.338(2) ?
N21 H21 . .8800 ?
N21 H22 . .8800 ?
N3 C4 . 1.349(2) ?
C4 N41 . 1.343(3) ?
C4 C5 . 1.411(3) ?
C5 C6 . 1.362(3) ?
C5 H5 . .9500 ?
C6 Cl6 . 1.7481(19) ?
N41 C42 . 1.460(2) ?
N41 H41 . .8800 ?
C42 C44 . 1.513(3) ?
C42 C43 . 1.522(3) ?
C42 H42 . 1.0000 ?
C43 H431 . .9800 ?
C43 H432 . .9800 ?
C43 H433 . .9800 ?
C44 C49 . 1.378(3) ?
C44 C45 . 1.386(3) ?
C45 C46 . 1.380(3) ?
C45 H45 . .9500 ?
C46 C47 . 1.372(3) ?
C46 H46 . .9500 ?
C47 C48 . 1.384(3) ?
C47 H47 . .9500 ?
C48 C49 . 1.382(3) ?
C48 H48 . .9500 ?
C49 H49 . .9500 ?