#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/03/2100338.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_2100338
loop_
_publ_author_name
'Bolotina, Nadezhda B.'
'Kirschbaum, Kristin'
'Pinkerton, A.Alan'
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              577
_journal_page_last               584
_journal_volume                  61
_journal_year                    2005
_chemical_formula_moiety         'C2 H2 N4 O3'
_chemical_formula_sum            'C2 H2 N4 O3'
_chemical_formula_weight         130.08
_chemical_name_common            alpha-NTO
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.610(2)
_cell_angle_beta                 97.810(2)
_cell_angle_gamma                90.130(2)
_cell_formula_units_Z            8
_cell_length_a                   5.1233(8)
_cell_length_b                   10.3140(16)
_cell_length_c                   17.998(3)
_cell_measurement_temperature    293(2)
_cell_volume                     902.1(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.916
_cod_duplicate_entry             2100221
_cod_database_code               2100338
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
N11 0.3084(4) -0.06728(18) 0.89274(10) 0.0254(4) Uani d . 1 . . N
N21 0.4387(4) -0.1449(2) 0.93397(11) 0.0264(4) Uani d . 1 . . N
H21 0.3621 -0.1907 0.9586 0.037 Uiso calc R 1 . . H
C31 0.7044(5) -0.1426(3) 0.93212(13) 0.0264(5) Uani d . 1 . . C
O31 0.8741(3) -0.20130(18) 0.96269(9) 0.0356(4) Uani d . 1 . . O
N41 0.7383(4) -0.0578(2) 0.88705(10) 0.0260(4) Uani d . 1 . . N
H41 0.8842 -0.0346 0.8747 0.037 Uiso calc R 1 . . H
C51 0.4949(5) -0.0188(2) 0.86632(11) 0.0236(5) Uani d . 1 . . C
N51 0.4449(4) 0.0715(2) 0.81750(10) 0.0272(5) Uani d . 1 . . N
O51 0.6354(4) 0.1093(2) 0.79429(11) 0.0372(5) Uani d . 1 . . O
O61 0.2172(4) 0.1003(2) 0.80308(11) 0.0409(5) Uani d . 1 . . O
N12 1.0939(4) 0.43300(19) 0.89177(10) 0.0272(4) Uani d . 1 . . N
N22 1.0000(4) 0.3554(2) 0.93374(10) 0.0285(5) Uani d . 1 . . N
H22 1.1004 0.3106 0.9588 0.037 Uiso calc R 1 . . H
C32 0.7344(5) 0.3559(2) 0.93208(13) 0.0247(5) Uani d . 1 . . C
O32 0.5925(4) 0.29716(17) 0.96306(9) 0.0349(4) Uani d . 1 . . O
N42 0.6593(4) 0.4398(2) 0.88654(10) 0.0256(4) Uani d . 1 . . N
H42 0.5014 0.4622 0.8741 0.037 Uiso calc R 1 . . H
C52 0.8799(5) 0.4801(2) 0.86520(11) 0.0228(5) Uani d . 1 . . C
N52 0.8821(4) 0.5705(2) 0.81713(11) 0.0266(4) Uani d . 1 . . N
O52 0.6643(4) 0.6049(2) 0.79464(11) 0.0383(5) Uani d . 1 . . O
O62 1.0904(4) 0.6061(2) 0.80328(12) 0.0443(5) Uani d . 1 . . O
N13 -0.0965(4) 0.04197(19) 0.60938(10) 0.0262(4) Uani d . 1 . . N
N23 -0.0007(4) -0.07541(19) 0.56712(11) 0.0263(4) Uani d . 1 . . N
H23 -0.0993 -0.1459 0.5415 0.037 Uiso calc R 1 . . H
C33 0.2647(5) -0.0701(2) 0.56948(13) 0.0251(5) Uani d . 1 . . C
O33 0.4089(4) -0.15743(16) 0.53844(9) 0.0365(4) Uani d . 1 . . O
N43 0.3376(4) 0.0603(2) 0.61626(11) 0.0258(4) Uani d . 1 . . N
H43 0.4944 0.0968 0.6293 0.037 Uiso calc R 1 . . H
C53 0.1129(4) 0.1182(2) 0.63718(12) 0.0211(4) Uani d . 1 . . C
N53 0.1048(4) 0.2559(2) 0.68601(11) 0.0266(4) Uani d . 1 . . N
O53 0.3155(4) 0.31856(19) 0.70961(11) 0.0388(5) Uani d . 1 . . O
O63 -0.1129(4) 0.2971(2) 0.69924(11) 0.0422(5) Uani d . 1 . . O
N14 0.7013(4) 0.53429(19) 0.60426(10) 0.0274(4) Uani d . 1 . . N
N24 0.5640(4) 0.41422(19) 0.56377(11) 0.0259(4) Uani d . 1 . . N
H24 0.6379 0.3433 0.5389 0.037 Uiso calc R 1 . . H
C34 0.3013(5) 0.4189(2) 0.56700(13) 0.0269(5) Uani d . 1 . . C
O34 0.1287(4) 0.33027(16) 0.53764(9) 0.0374(4) Uani d . 1 . . O
N44 0.2754(4) 0.5511(2) 0.61176(11) 0.0262(4) Uani d . 1 . . N
H44 0.1314 0.5879 0.6246 0.037 Uiso calc R 1 . . H
C54 0.5181(5) 0.6103(2) 0.63109(12) 0.0248(5) Uani d . 1 . . C
N54 0.5689(4) 0.7486(2) 0.67853(11) 0.0271(4) Uani d . 1 . . N
O54 0.3796(4) 0.80735(19) 0.70440(11) 0.0392(5) Uani d . 1 . . O
O64 0.7956(4) 0.7932(2) 0.68975(11) 0.0423(5) Uani d . 1 . . O
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
N11 C51 . 1.283(3) ?
N11 N21 . 1.358(3) ?
N21 C31 . 1.367(3) ?
N21 H21 . 0.8600 ?
C31 O31 . 1.220(3) ?
C31 N41 . 1.377(3) ?
N41 H41 . 0.8600 ?
N41 C51 . 1.348(3) ?
C51 N51 . 1.454(3) ?
N51 O51 . 1.217(3) ?
N51 O61 . 1.217(3) ?
N12 C52 . 1.288(3) ?
N12 N22 . 1.373(3) ?
N22 C32 . 1.357(3) ?
N22 H22 . 0.8600 ?
C32 O32 . 1.228(3) ?
C32 N42 . 1.374(3) ?
N42 C52 . 1.343(3) ?
N42 H42 . 0.8600 ?
C52 N52 . 1.443(3) ?
N52 O62 . 1.208(3) ?
N52 O52 . 1.223(3) ?
N13 C53 . 1.283(3) ?
N13 N23 . 1.365(3) ?
N23 C33 . 1.355(3) ?
N23 H23 . 0.8600 ?
C33 O33 . 1.223(3) ?
C33 N43 . 1.386(3) ?
N43 C53 . 1.348(3) ?
N43 H43 . 0.8600 ?
C53 N53 . 1.444(3) ?
N53 O53 . 1.216(3) ?
N53 O63 . 1.224(3) ?
N14 C54 . 1.280(3) ?
N14 N24 . 1.378(3) ?
N24 C34 . 1.356(3) ?
N24 H24 . 0.8600 ?
C34 O34 . 1.220(3) ?
C34 N44 . 1.389(3) ?
N44 C54 . 1.341(3) ?
N44 H44 . 0.8600 ?
C54 N54 . 1.440(3) ?
N54 O64 . 1.217(3) ?
N54 O54 . 1.220(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 2696109
