#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005261.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_2005261
_journal_name_full 'Acta Crystallographica Section C'
_journal_year       1996
_journal_volume 52
_journal_page_first             2004
_journal_page_last              2006
_publ_section_title
;
(4,6-Dichloro-1,3,5-triazin-2-ylethynyl)dimethylamine
;
_chemical_formula_moiety        'C7 H6 Cl2 N4'
_chemical_formula_sum          'C7 H6 Cl2 N4'
_chemical_formula_structural    '(C H3)2 N C2 (C3 N3) Cl2'
_chemical_formula_weight        217.06
_symmetry_cell_setting          monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
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'
_cell_length_a                  8.481(2)
_cell_length_b                  7.584(2)
_cell_length_c                  14.917(3)
_cell_angle_alpha               90
_cell_angle_beta                100.6(2)
_cell_angle_gamma               90
_cell_volume                    943.2(3)
_cell_formula_units_Z           4
_exptl_crystal_density_diffrn   1.529
_exptl_crystal_density_meas     1.51(2)
_cell_measurement_temperature   293(2)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl1     1       .02022(5)
                        .28215(7)
                                -0.24307(2)
                                        .0571(2)
Cl2     1       .33418(5)
                        .37513(8)
                                -0.50554(3)
                                        .0632(2)
N1      1       .1656(1)
                        .3256(2)
                                -0.37948(7)
                                        .0417(3)
C2      1       .0269(2)
                        .2767(2)
                                -0.35773(9)
                                        .0405(3)
N3      1       -0.1033(2)
                        .2220(2)
                                -0.41167(8)
                                        .0469(3)
C4      1       -.0909(2)
                        .2142(2)
                                -0.50074(9)
                                        .0432(3)
N5      1       .0427(2)
                        .2626(2)
                                -0.53269(8)
                                        .0446(3)
C6      1       .1598(2)
                        .3141(2)
                                -0.46908(9)
                                        .0401(3)
C7      1       -0.2214(2)
                        .1523(3)
                                -0.5637(1)
                                        .0558(5)
C8      1       -0.3283(2)
                        .0871(2)
                                -0.6180(1)
                                        .0442(4)
N9      1       -0.4444(2)
                        .0197(2)
                                -0.67764(9)
                                        .0465(3)
C10     1       -0.5912(2)
                        -.0418(3)
                                -0.6495(2)
                                        .0601(5)
C11     1       -0.4189(3)
                        -.0252(3)
                                -0.7684(1)
                                        .0590(5)
H111    1       -0.329(3)
                        .030(3) -0.782(2)
                                        .079(7)
H112    1       -0.395(3)
                        -0.152(4)
                                -0.767(2)
                                        .088(8)
H113    1       -0.507(3)
                        .009(4) -0.804(2)
                                        .093(8)
H101    1       -0.609(3)
                        .019(4) -0.603(2)
                                        .099(9)
H102    1       -0.580(3)
                        -0.161(4)
                                -0.641(2)
                                        .104(9)
H103    1       -0.673(3)
                        -.021(4)
                                -0.697(2)
                                        .099(9)