#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/10/7101072.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_7101072
loop_
_publ_author_name
'Jonathan Steed'
'Kirsty Anderson'
'Andres E. Goeta'
'Kirsty S. B. Hancock'
_publ_section_title
;
Unusual variations in the incidence of Z'>1 in
oxo-anion structures
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b602492k
_journal_year                    2006
_chemical_formula_sum            'C6 H12 N4 O7'
_chemical_formula_weight         252.20
_chemical_melting_point          'C6 H10 N2, 2(N O3), H2 O'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 108.610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.677(2)
_cell_length_b                   6.8471(18)
_cell_length_c                   15.621(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1082.2(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.548
_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/c'
_cod_database_code               7101072
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'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.2580(2) 0.8222(4) 0.45346(19) 0.0437(8) Uani 1 1 d . . .
O2 O -0.0650(2) 0.6965(4) 0.47567(15) 0.0304(7) Uani 1 1 d . . .
O3 O -0.1425(2) 0.9116(4) 0.36932(17) 0.0430(8) Uani 1 1 d . . .
O4 O 0.1989(2) 0.5847(4) 0.69761(15) 0.0297(7) Uani 1 1 d . . .
O5 O 0.4126(2) 0.5515(4) 0.73489(15) 0.0254(6) Uani 1 1 d . . .
O6 O 0.3070(2) 0.4184(3) 0.81790(15) 0.0246(6) Uani 1 1 d . . .
O7 O -0.0498(3) 0.6287(4) 0.17756(18) 0.0276(7) Uani 1 1 d . . .
N1 N 0.0706(2) 0.5316(4) 0.36214(17) 0.0228(7) Uani 1 1 d . . .
H1A H 0.0205 0.5803 0.3946 0.034 Uiso 1 1 calc R . .
H1B H 0.0688 0.3988 0.3634 0.034 Uiso 1 1 calc R . .
H1C H 0.0378 0.5736 0.3040 0.034 Uiso 1 1 calc R . .
N2 N 0.4113(2) 0.8435(4) 0.61029(17) 0.0226(7) Uani 1 1 d . . .
H2A H 0.4978 0.8793 0.6264 0.034 Uiso 1 1 calc R . .
H2B H 0.3998 0.7570 0.6514 0.034 Uiso 1 1 calc R . .
H2C H 0.3604 0.9510 0.6086 0.034 Uiso 1 1 calc R . .
N3 N -0.1551(3) 0.8110(5) 0.43264(19) 0.0267(7) Uani 1 1 d . . .
N4 N 0.3045(3) 0.5184(4) 0.74952(19) 0.0251(7) Uani 1 1 d . . .
C1 C 0.2078(3) 0.5997(5) 0.4016(2) 0.0208(8) Uani 1 1 d . . .
C2 C 0.2438(3) 0.6868(5) 0.4857(2) 0.0211(8) Uani 1 1 d . . .
H2 H 0.1824 0.7011 0.5179 0.025 Uiso 1 1 calc R . .
C3 C 0.3723(3) 0.7523(5) 0.5212(2) 0.0216(8) Uani 1 1 d . . .
C4 C 0.4626(3) 0.7334(5) 0.4757(2) 0.0205(8) Uani 1 1 d . . .
H4 H 0.5507 0.7790 0.5017 0.025 Uiso 1 1 calc R . .
C5 C 0.4227(3) 0.6466(5) 0.3912(2) 0.0228(8) Uani 1 1 d . . .
H5 H 0.4839 0.6335 0.3588 0.027 Uiso 1 1 calc R . .
C6 C 0.2950(3) 0.5786(5) 0.3535(2) 0.0232(8) Uani 1 1 d . . .
H6 H 0.2678 0.5187 0.2956 0.028 Uiso 1 1 calc R . .
H71 H -0.131(4) 0.592(5) 0.174(2) 0.041(12) Uiso 1 1 d . . .
H72 H -0.019(4) 0.571(6) 0.151(3) 0.043(16) Uiso 1 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
O1 N3 1.243(3) . ?
O2 N3 1.256(3) . ?
O3 N3 1.247(3) . ?
O4 N4 1.245(3) . ?
O5 N4 1.266(3) . ?
O6 N4 1.262(3) . ?
N1 C1 1.471(4) . ?
N2 C3 1.460(4) . ?
C1 C6 1.378(4) . ?
C1 C2 1.380(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.374(4) . ?
C4 C5 1.385(4) . ?
C5 C6 1.383(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150085
