#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100883.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_8100883
loop_
_publ_author_name
'Frey, Wolfgang'
'Kantlehner, Willi'
'Ziegler, Georg'
'Scherr, Oliver'
_publ_section_title
;
Crystal structure of tris(diformylamino)methane, C₇H₇N₃O₆
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              97
_journal_page_last               98
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C7 H7 N3 O6'
_chemical_formula_sum            'C7 H7 N3 O6'
_chemical_formula_weight         229.16
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.159(2)
_cell_length_b                   10.661(2)
_cell_length_c                   14.813(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1920.1(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.585
_refine_ls_R_factor_obs          0.0427
_refine_ls_wR_factor_obs         0.1068
_cod_database_code               8100883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
N1 N 0.32911(10) 0.04770(12) 0.37466(8) 0.0302(3) Uani 1 d . .
O1 O 0.47678(11) -0.07865(12) 0.40831(9) 0.0471(3) Uani 1 d . .
C1 C 0.38478(12) 0.15885(13) 0.33969(9) 0.0267(3) Uani 1 d . .
H1 H 0.33832(12) 0.22967(13) 0.35770(9) 0.032 Uiso 1 calc R .
N2 N 0.38728(11) 0.16288(12) 0.24130(8) 0.0307(3) Uani 1 d . .
O2 O 0.16382(10) 0.14852(13) 0.36330(11) 0.0546(4) Uani 1 d . .
C2 C 0.3800(2) -0.0614(2) 0.40508(11) 0.0389(4) Uani 1 d . .
H2 H 0.3347(2) -0.1262(2) 0.42454(11) 0.047 Uiso 1 calc R .
N3 N 0.49058(10) 0.18291(12) 0.38082(8) 0.0288(3) Uani 1 d . .
O3 O 0.32639(12) 0.36534(11) 0.24492(9) 0.0491(3) Uani 1 d . .
C3 C 0.21594(14) 0.0571(2) 0.38414(12) 0.0405(4) Uani 1 d . .
H3 H 0.17821(14) -0.0112(2) 0.40797(12) 0.049 Uiso 1 calc R .
O4 O 0.43551(12) -0.04056(12) 0.21145(9) 0.0498(4) Uani 1 d . .
C4 C 0.35426(14) 0.2762(2) 0.20204(11) 0.0379(4) Uani 1 d . .
H4 H 0.35404(14) 0.2823(2) 0.13940(11) 0.045 Uiso 1 calc R .
O5 O 0.67379(10) 0.1414(2) 0.39123(10) 0.0555(4) Uani 1 d . .
C5 C 0.40824(14) 0.0606(2) 0.18543(11) 0.0383(4) Uani 1 d . .
H5 H 0.40044(14) 0.0720(2) 0.12351(11) 0.046 Uiso 1 calc R .
O6 O 0.41192(12) 0.32183(13) 0.47740(8) 0.0522(4) Uani 1 d . .
C6 C 0.58804(13) 0.1250(2) 0.35320(11) 0.0381(4) Uani 1 d . .
H6 H 0.58626(13) 0.0718(2) 0.30348(11) 0.046 Uiso 1 calc R .
C7 C 0.4929(2) 0.2714(2) 0.44890(10) 0.0378(4) Uani 1 d . .
H7 H 0.5606(2) 0.2929(2) 0.47382(10) 0.045 Uiso 1 calc R .
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 C3 1.387(2) . ?
N1 C2 1.392(2) . ?
N1 C1 1.460(2) . ?
O1 C2 1.192(2) . ?
C1 N3 1.446(2) . ?
C1 N2 1.458(2) . ?
C1 H1 0.98 . ?
N2 C5 1.392(2) . ?
N2 C4 1.400(2) . ?
O2 C3 1.203(2) . ?
C2 H2 0.93 . ?
N3 C7 1.381(2) . ?
N3 C6 1.397(2) . ?
O3 C4 1.192(2) . ?
C3 H3 0.93 . ?
O4 C5 1.193(2) . ?
C4 H4 0.93 . ?
O5 C6 1.198(2) . ?
C5 H5 0.93 . ?
O6 C7 1.199(2) . ?
C6 H6 0.93 . ?
C7 H7 0.93 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6366730
