#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100935.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_4100935
loop_
_publ_author_name
'Hiremath, Rupa'
'Swift, Jennifer A.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C13 H10 N4 O5, H2 O'
_chemical_formula_sum            'C13 H12 N4 O6'
_chemical_formula_weight         320.27
_chemical_name_common            1,3-Bis(m-nitrophenyl)urea
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.848(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.876(6)
_cell_length_b                   7.3861(18)
_cell_length_c                   3.7573(9)
_cell_measurement_temperature    173(2)
_cell_volume                     685.4(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.552
_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      'C 2'
_cod_database_code               4100935
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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 0.0000 0.3318(3) 0.5000 0.0345(5) Uani 1 2 d S . .
C1 C 0.0000 0.4974(4) 0.5000 0.0259(6) Uani 1 2 d S . .
N1 N 0.04232(6) 0.5992(2) 0.6551(4) 0.0300(4) Uani 1 1 d . . .
H1A H 0.0384 0.7176 0.6452 0.036 Uiso 1 1 calc R . .
C2 C 0.09152(8) 0.5323(3) 0.8292(5) 0.0264(4) Uani 1 1 d . . .
C3 C 0.09685(8) 0.3591(3) 0.9719(5) 0.0270(4) Uani 1 1 d . . .
H3A H 0.0670 0.2781 0.9525 0.032 Uiso 1 1 calc R . .
C4 C 0.14671(9) 0.3077(3) 1.1427(5) 0.0299(4) Uani 1 1 d . . .
N2 N 0.15133(7) 0.1257(3) 1.3007(5) 0.0377(5) Uani 1 1 d . . .
O2 O 0.11106(8) 0.0297(2) 1.2750(6) 0.0542(5) Uani 1 1 d . . .
O3 O 0.19460(8) 0.0782(3) 1.4568(6) 0.0618(6) Uani 1 1 d . . .
C5 C 0.19150(8) 0.4196(4) 1.1833(5) 0.0348(5) Uani 1 1 d . . .
H5A H 0.2253 0.3796 1.3019 0.042 Uiso 1 1 calc R . .
C6 C 0.18505(9) 0.5918(4) 1.0443(6) 0.0380(5) Uani 1 1 d . . .
H6A H 0.2149 0.6731 1.0703 0.046 Uiso 1 1 calc R . .
C7 C 0.13596(9) 0.6487(3) 0.8673(6) 0.0333(5) Uani 1 1 d . . .
H7A H 0.1325 0.7677 0.7712 0.040 Uiso 1 1 calc R . .
O4 O 0.0030(4) -0.0404(5) 0.416(2) 0.060(2) Uani 0.50 1 d PD A -1
H4A H -0.018(2) 0.036(9) 0.47(2) 0.072 Uiso 0.50 1 d PD B -1
H4B H 0.029(2) -0.018(12) 0.305(19) 0.072 Uiso 0.50 1 d PD C -1
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 C1 1.223(3) . ?
C1 N1 1.367(2) 2_556 ?
C1 N1 1.367(2) . ?
N1 C2 1.407(2) . ?
N1 H1A 0.8800 . ?
C2 C3 1.387(3) . ?
C2 C7 1.394(3) . ?
C3 C4 1.380(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(3) . ?
C4 N2 1.468(3) . ?
N2 O3 1.214(3) . ?
N2 O2 1.222(3) . ?
C5 C6 1.377(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
O4 H4A 0.82(5) . ?
O4 H4B 0.82(5) . ?
