#------------------------------------------------------------------------------
#$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008923.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_2008923
loop_
_publ_author_name
'Gzella, Andrzej'
'Wrzeciono, Urszula'
'P\"oppel, Wolfram'
_publ_section_title
;
Azole. 42. \"Uber Nitropiperidinoimidazolderivate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1562
_journal_page_last               1565
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H7 Cl N4 O5'
_chemical_formula_sum            'C6 H7 Cl N4 O5'
_chemical_formula_weight         250.61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   10.3098(13)
_cell_length_b                   8.4972(8)
_cell_length_c                   11.4264(13)
_cell_measurement_temperature    293(2)
_cell_volume                     1001.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.663
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2008923
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
'-x, -y, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.0696(13) 0.0465(11) 0.0478(10) -0.0011(10) 0.0062(10) 0.0038(10)
C2 0.077(2) 0.059(2) 0.0472(13) 0.0053(12) -0.0004(13) 0.0144(14)
N3 0.0696(13) 0.0630(13) 0.0447(11) -0.0011(10) -0.0066(10) 0.0049(11)
C4 0.0608(14) 0.0490(13) 0.0446(12) -0.0037(10) 0.0033(11) 0.0029(11)
C5 0.0543(13) 0.0493(12) 0.0475(12) -0.0041(10) 0.0045(10) 0.0017(11)
C6 0.075(2) 0.0441(14) 0.058(2) 0.0001(12) 0.0116(13) -0.0007(12)
C7 0.0539(14) 0.0478(12) 0.0595(14) -0.0028(13) 0.0080(12) -0.0024(10)
C8 0.066(2) 0.057(2) 0.077(2) -0.0173(15) 0.007(2) -0.0030(13)
Cl9 0.1094(7) 0.0520(4) 0.0920(6) -0.0056(4) 0.0217(5) 0.0098(4)
O10 0.0729(13) 0.0604(12) 0.0641(12) 0.0053(10) 0.0143(11) 0.0078(10)
N11 0.0699(14) 0.0509(11) 0.0530(12) -0.0076(10) -0.0027(11) 0.0006(11)
O12 0.103(2) 0.0599(11) 0.084(2) -0.0109(12) -0.0262(14) -0.0086(12)
O13 0.0729(14) 0.0621(12) 0.104(2) -0.0179(12) -0.0044(12) 0.0154(10)
N14 0.0599(13) 0.0597(14) 0.0639(13) -0.0165(12) -0.0060(11) 0.0048(11)
O15 0.101(2) 0.0637(12) 0.090(2) 0.0028(13) -0.040(2) 0.0074(12)
O16 0.0593(11) 0.094(2) 0.089(2) -0.0230(14) 0.0023(12) -0.0104(12)
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.6513(2) 0.6445(3) 0.0120(2) 0.0546(5) Uani 1 d . .
C2 C 0.5590(3) 0.6171(4) -0.0705(3) 0.0612(7) Uani 1 d . .
H2A H 0.5118(35) 0.6881(47) -0.1018(33) 0.063(9) Uiso 1 d . .
N3 N 0.5529(2) 0.4688(3) -0.1025(2) 0.0591(6) Uani 1 d . .
C4 C 0.6461(3) 0.3979(3) -0.0387(2) 0.0514(6) Uani 1 d . .
C5 C 0.7058(2) 0.5015(3) 0.0336(2) 0.0504(6) Uani 1 d . .
C6 C 0.6740(3) 0.7947(3) 0.0723(3) 0.0592(7) Uani 1 d . .
H6A H 0.6474(32) 0.8659(39) 0.0267(31) 0.052(8) Uiso 1 d . .
H6B H 0.7695(34) 0.8136(37) 0.0836(31) 0.058(8) Uiso 1 d . .
C7 C 0.6079(3) 0.7992(3) 0.1905(3) 0.0537(6) Uani 1 d . .
H7A H 0.5205(26) 0.7908(30) 0.1780(23) 0.034(6) Uiso 1 d . .
C8 C 0.6378(3) 0.9525(4) 0.2514(3) 0.0666(8) Uani 1 d . .
H8A H 0.7304(41) 0.9849(43) 0.2488(35) 0.076(10) Uiso 1 d . .
H8B H 0.6149(38) 0.9376(49) 0.3426(38) 0.075(10) Uiso 1 d . .
Cl9 Cl 0.54038(10) 1.10881(9) 0.19537(9) 0.0845(3) Uani 1 d . .
O10 O 0.6558(3) 0.6721(3) 0.2572(2) 0.0658(5) Uani 1 d . .
H10A H 0.6070(50) 0.6279(54) 0.2895(46) 0.087(16) Uiso 1 d . .
N11 N 0.6758(2) 0.2337(3) -0.0561(2) 0.0579(6) Uani 1 d . .
O12 O 0.5950(3) 0.1521(3) -0.1014(2) 0.0825(7) Uani 1 d . .
O13 O 0.7815(2) 0.1873(3) -0.0250(3) 0.0795(7) Uani 1 d . .
N14 N 0.8085(2) 0.4774(3) 0.1182(2) 0.0612(6) Uani 1 d . .
O15 O 0.8004(3) 0.3622(3) 0.1793(3) 0.0849(8) Uani 1 d . .
O16 O 0.8957(2) 0.5733(4) 0.1208(3) 0.0808(7) Uani 1 d . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.360(4) . ?
N1 C5 1.361(3) . ?
N1 C6 1.469(4) . ?
C2 N3 1.314(4) . ?
C2 H2A 0.85(4) . ?
N3 C4 1.348(4) . ?
C4 C5 1.356(4) . ?
C4 N11 1.442(3) . ?
C5 N14 1.448(4) . ?
C6 C7 1.513(4) . ?
C6 H6A 0.84(4) . ?
C6 H6B 1.01(3) . ?
C7 O10 1.411(4) . ?
C7 C8 1.509(4) . ?
C7 H7A 0.92(3) . ?
C8 Cl9 1.784(3) . ?
C8 H8A 0.99(4) . ?
C8 H8B 1.08(4) . ?
O10 H10A 0.73(5) . ?
N11 O12 1.202(3) . ?
N11 O13 1.213(3) . ?
N14 O15 1.205(4) . ?
N14 O16 1.213(4) . ?