#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/03/2100310.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_2100310
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              511
_journal_page_last               527
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         ' C9 H9 N3 O5 '
_chemical_formula_sum            'C9 H9 N3 O5'
_chemical_formula_weight         239.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.1624(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5693(4)
_cell_length_b                   4.85310(10)
_cell_length_c                   17.2663(5)
_cell_measurement_temperature    150
_cell_volume                     1039.81(5)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.528
_cod_duplicate_entry             2100165
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C9 H9 N3 O5 '
_cod_database_code               2100310
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
x+1/2,-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_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 -0.11496(12) 0.5270(3) 0.17561(9) 0.0172 Uani . 1.0000 C
C2 -0.07824(12) 0.4022(3) 0.11197(9) 0.0181 Uani . 1.0000 C
C3 0.00456(13) 0.2130(3) 0.12495(9) 0.0197 Uani D 1.0000 C
C4 0.05357(12) 0.1464(3) 0.20089(9) 0.0189 Uani D 1.0000 C
C5 0.01682(12) 0.2781(3) 0.26387(9) 0.0179 Uani . 1.0000 C
C6 -0.06717(12) 0.4686(3) 0.25078(9) 0.0177 Uani D 1.0000 C
N7 0.06285(11) 0.2111(3) 0.34129(8) 0.0196 Uani . 1.0000 N
C8 0.08511(13) 0.3976(3) 0.40076(9) 0.0207 Uani D 1.0000 C
O9 0.07502(11) 0.6454(2) 0.38929(7) 0.0315 Uani . 1.0000 O
C10 0.12185(16) 0.2782(4) 0.48050(10) 0.0280 Uani D 1.0000 C
C11 0.14477(14) -0.0572(4) 0.21298(11) 0.0247 Uani D 1.0000 C
N12 -0.11871(11) 0.4842(3) 0.03132(8) 0.0213 Uani . 1.0000 N
O13 -0.10810(10) 0.3211(3) -0.02156(6) 0.0286 Uani . 1.0000 O
O14 -0.15780(10) 0.7153(3) 0.02015(7) 0.0292 Uani . 1.0000 O
N15 -0.21150(10) 0.7036(3) 0.16574(7) 0.0190 Uani . 1.0000 N
O16 -0.20322(9) 0.9277(2) 0.19842(7) 0.0280 Uani . 1.0000 O
O17 -0.29431(9) 0.6110(3) 0.12827(7) 0.0293 Uani . 1.0000 O
H71 0.0734(14) 0.043(4) 0.3520(10) 0.0230 Uiso . 1.0000 H
H31 0.0311(14) 0.139(4) 0.0820(10) 0.0243 Uiso D 1.0000 H
H61 -0.0945(13) 0.549(4) 0.2930(10) 0.0216 Uiso D 1.0000 H
H3 0.1465(17) 0.094(4) 0.4771(12) 0.0500 Uiso D 1.0000 H
H4 0.0586(17) 0.275(5) 0.5083(12) 0.0500 Uiso D 1.0000 H
H5 0.1722(16) 0.396(5) 0.5107(12) 0.0500 Uiso D 1.0000 H
H6 0.1770(16) -0.080(5) 0.1689(12) 0.0500 Uiso D 1.0000 H
H7 0.2017(16) 0.002(5) 0.2541(12) 0.0500 Uiso D 1.0000 H
H8 0.1243(17) -0.229(4) 0.2314(12) 0.0500 Uiso D 1.0000 H
