#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/45/2014598.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_2014598
loop_
_publ_author_name
'Belyakov, Sergey'
'Alksnis, Edgars'
'Muravenko, Velta'
'Lukevics, Edmunds'
_publ_section_title
;
8-Chloro-7-(2,6-dichlorobenzyl)-1,3-dimethyl-7H-purine-2,6(1H,3H)-dione
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o63
_journal_page_last               o64
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C14 H11 Cl3 N4 O2'
_chemical_formula_moiety         'C14 H11 Cl3 N4 O2 '
_chemical_formula_sum            'C14 H11 Cl3 N4 O2'
_chemical_formula_weight         373.627
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                71.8140(14)
_cell_angle_beta                 70.7538(13)
_cell_angle_gamma                82.343(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4073(2)
_cell_length_b                   8.6544(3)
_cell_length_c                   11.8014(4)
_cell_measurement_temperature    293
_cell_volume                     769.74(4)
_exptl_crystal_density_diffrn    1.612
_[local]_cod_chemical_formula_sum_orig 'C14 H11 Cl3 N4 O2 '
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2014598
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
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
Cl1 0.98523(5) 0.31640(6) 0.22929(6) 0.05765(16) Uani d . 1 . . Cl
Cl2 0.30121(6) 0.38943(7) 0.35749(6) 0.06179(17) Uani d . 1 . . Cl
Cl3 0.75631(6) 0.38277(7) -0.00409(5) 0.05783(16) Uani d . 1 . . Cl
O11 0.01392(19) -0.0921(2) 0.19921(16) 0.0605(4) Uani d . 1 . . O
O13 0.32874(17) -0.04897(16) 0.43853(11) 0.0475(3) Uani d . 1 . . O
N1 0.17535(17) -0.07179(17) 0.31570(13) 0.0393(3) Uani d . 1 . . N
N3 0.24486(18) 0.06248(19) 0.09908(13) 0.0419(3) Uani d . 1 . . N
N7 0.54906(16) 0.18439(16) 0.19603(12) 0.0353(3) Uani d . 1 . . N
N9 0.48998(19) 0.23064(19) 0.01492(13) 0.0438(3) Uani d . 1 . . N
C2 0.1380(2) -0.0369(2) 0.20289(17) 0.0418(3) Uani d . 1 . . C
C4 0.3777(2) 0.12715(19) 0.10982(15) 0.0367(3) Uani d . 1 . . C
C5 0.40950(18) 0.09403(18) 0.22202(14) 0.0341(3) Uani d . 1 . . C
C6 0.30841(19) -0.01100(18) 0.33537(15) 0.0353(3) Uani d . 1 . . C
C8 0.5892(2) 0.2602(2) 0.07194(15) 0.0406(3) Uani d . 1 . . C
C10 0.0560(3) -0.1767(3) 0.4255(2) 0.0542(5) Uani d . 1 . . C
H10A 0.0808 -0.1796 0.5000 0.081 Uiso calc R 1 . . H
H10B 0.0662 -0.2848 0.4173 0.081 Uiso calc R 1 . . H
H10C -0.0568 -0.1341 0.4309 0.081 Uiso calc R 1 . . H
C12 0.2088(3) 0.1095(3) -0.0202(2) 0.0573(5) Uani d . 1 . . C
H12A 0.3088 0.1495 -0.0873 0.086 Uiso calc R 1 . . H
H12B 0.1215 0.1932 -0.0201 0.086 Uiso calc R 1 . . H
H12C 0.1722 0.0166 -0.0318 0.086 Uiso calc R 1 . . H
C14 0.6326(2) 0.18867(19) 0.28687(16) 0.0370(3) Uani d . 1 . . C
H14A 0.7460 0.1421 0.2634 0.044 Uiso calc R 1 . . H
H14B 0.5719 0.1209 0.3689 0.044 Uiso calc R 1 . . H
C15 0.64267(18) 0.35755(18) 0.29604(14) 0.0347(3) Uani d . 1 . . C
C16 0.7970(2) 0.4218(2) 0.27699(15) 0.0393(3) Uani d . 1 . . C
C17 0.8086(3) 0.5710(2) 0.29424(19) 0.0495(4) Uani d . 1 . . C
H17 0.9132 0.6098 0.2807 0.059 Uiso calc R 1 . . H
C18 0.6635(3) 0.6607(2) 0.3316(2) 0.0550(5) Uani d . 1 . . C
H18 0.6702 0.7602 0.3443 0.066 Uiso calc R 1 . . H
C19 0.5077(3) 0.6040(2) 0.3505(2) 0.0523(4) Uani d . 1 . . C
H19 0.4097 0.6650 0.3750 0.063 Uiso calc R 1 . . H
C20 0.5002(2) 0.4544(2) 0.33209(17) 0.0415(3) Uani d . 1 . . C
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
Cl1 0.0313(2) 0.0611(3) 0.0814(4) -0.00555(18) -0.0153(2) -0.0222(2)
Cl2 0.0318(2) 0.0691(3) 0.0903(4) -0.00055(19) -0.0110(2) -0.0397(3)
Cl3 0.0492(3) 0.0636(3) 0.0508(3) -0.0241(2) -0.00283(19) -0.0070(2)
O11 0.0521(8) 0.0692(9) 0.0742(9) -0.0198(7) -0.0293(7) -0.0218(7)
O13 0.0514(7) 0.0518(7) 0.0402(6) -0.0149(6) -0.0181(5) -0.0046(5)
N1 0.0334(6) 0.0405(7) 0.0454(7) -0.0096(5) -0.0113(5) -0.0114(5)
N3 0.0390(7) 0.0513(8) 0.0439(7) -0.0025(6) -0.0188(6) -0.0185(6)
N7 0.0315(6) 0.0382(6) 0.0383(6) -0.0069(5) -0.0103(5) -0.0120(5)
N9 0.0422(7) 0.0514(8) 0.0364(7) -0.0053(6) -0.0103(6) -0.0109(6)
C2 0.0381(8) 0.0430(8) 0.0527(9) -0.0039(6) -0.0190(7) -0.0188(7)
C4 0.0350(7) 0.0409(7) 0.0377(7) -0.0017(6) -0.0131(6) -0.0140(6)
C5 0.0312(6) 0.0365(7) 0.0377(7) -0.0058(5) -0.0116(5) -0.0119(6)
C6 0.0335(7) 0.0340(7) 0.0414(7) -0.0052(5) -0.0125(6) -0.0119(6)
C8 0.0355(7) 0.0426(8) 0.0402(8) -0.0067(6) -0.0063(6) -0.0104(6)
C10 0.0453(9) 0.0561(11) 0.0577(11) -0.0211(8) -0.0117(8) -0.0081(8)
C12 0.0568(11) 0.0783(14) 0.0492(10) -0.0023(10) -0.0291(9) -0.0217(9)
C14 0.0340(7) 0.0353(7) 0.0471(8) -0.0045(5) -0.0184(6) -0.0113(6)
C15 0.0324(7) 0.0354(7) 0.0379(7) -0.0057(5) -0.0113(6) -0.0102(6)
C16 0.0354(7) 0.0406(8) 0.0435(8) -0.0089(6) -0.0136(6) -0.0095(6)
C17 0.0535(10) 0.0448(9) 0.0554(10) -0.0180(8) -0.0195(8) -0.0118(7)
C18 0.0734(13) 0.0387(8) 0.0589(11) -0.0127(8) -0.0211(10) -0.0166(8)
C19 0.0569(11) 0.0424(9) 0.0587(11) 0.0030(8) -0.0148(9) -0.0211(8)
C20 0.0375(8) 0.0411(8) 0.0473(8) -0.0044(6) -0.0117(6) -0.0147(7)
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
Cl1 C16 . 1.7323(18) ?
Cl2 C20 . 1.7375(17) ?
Cl3 C8 . 1.6963(16) ?
O11 C2 . 1.2226(19) ?
O13 C6 . 1.2213(19) ?
N1 C2 . 1.400(2) ?
N1 C6 . 1.4095(18) ?
N1 C10 . 1.470(2) ?
N3 C2 . 1.368(2) ?
N3 C4 . 1.3713(19) ?
N3 C12 . 1.460(2) ?
N7 C8 . 1.350(2) ?
N7 C5 . 1.3928(18) ?
N7 C14 . 1.4738(19) ?
N9 C8 . 1.322(2) ?
N9 C4 . 1.360(2) ?
C4 C5 . 1.372(2) ?
C5 C6 . 1.427(2) ?
C10 H10A . 0.96 ?
C10 H10B . 0.96 ?
C10 H10C . 0.96 ?
C12 H12A . 0.96 ?
C12 H12B . 0.96 ?
C12 H12C . 0.96 ?
C14 C15 . 1.514(2) ?
C14 H14A . 0.97 ?
C14 H14B . 0.97 ?
C15 C20 . 1.392(2) ?
C15 C16 . 1.4018(19) ?
C16 C17 . 1.389(2) ?
C17 C18 . 1.375(3) ?
C17 H17 . 0.93 ?
C18 C19 . 1.385(3) ?
C18 H18 . 0.93 ?
C19 C20 . 1.390(2) ?
C19 H19 . 0.93 ?