#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100478.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_8100478
loop_
_publ_author_name
'Tinant, Bernard'
'Bayot, Daisy'
'Devillers, Michel'
_publ_section_title
;
Crystal structure of ammonium oxo(peroxo)(pyridine-2,6-dicarboxylato-
N,O,O')aquavanadate(V), (NH₄)[VO(O₂)(H₂O)(C₇H₃NO₄)]
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               478
_journal_volume                  218
_journal_year                    2003
_chemical_formula_sum            'C7 H9 N2 O8 V'
_chemical_formula_weight         300.10
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.575(4)
_cell_length_b                   20.603(6)
_cell_length_c                   8.026(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2244.8(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.776
_cod_original_sg_symbol_H-M      'P c c a'
_cod_database_code               8100478
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.42410(5) 0.62661(3) 0.25227(9) 0.0203(2) Uani 1 8 f d . . .
O1 O 0.3680(2) 0.61966(16) 0.0796(4) 0.0340(7) Uani 1 8 f d . . .
O2 O 0.3407(2) 0.68478(16) 0.3680(4) 0.0336(7) Uani 1 8 f d . . .
O3 O 0.3226(2) 0.61786(16) 0.4081(4) 0.0330(7) Uani 1 8 f d . . .
O4 O 0.5266(3) 0.63090(16) 0.4699(4) 0.0302(7) Uani 1 8 f d . . .
N1 N 0.5593(2) 0.59954(16) 0.1521(4) 0.0210(7) Uani 1 8 f d . . .
C2 C 0.6186(3) 0.6449(2) 0.0926(6) 0.0268(9) Uani 1 8 f d . . .
C3 C 0.7104(4) 0.6299(2) 0.0305(7) 0.0368(11) Uani 1 8 f d . . .
C4 C 0.7400(4) 0.5652(2) 0.0353(8) 0.0403(12) Uani 1 8 f d . . .
C5 C 0.6770(3) 0.5182(2) 0.0989(6) 0.0332(10) Uani 1 8 f d . . .
C6 C 0.5863(3) 0.53779(19) 0.1567(5) 0.0229(8) Uani 1 8 f d . . .
C1 C 0.5747(3) 0.7115(2) 0.1099(6) 0.0287(9) Uani 1 8 f d . . .
O5 O 0.4919(2) 0.71190(14) 0.1890(4) 0.0299(7) Uani 1 8 f d . . .
O6 O 0.6162(3) 0.75875(16) 0.0533(6) 0.0497(11) Uani 1 8 f d . . .
C7 C 0.5085(3) 0.49708(19) 0.2416(5) 0.0215(8) Uani 1 8 f d . . .
O7 O 0.4361(2) 0.52945(14) 0.2973(4) 0.0278(7) Uani 1 8 f d . . .
O8 O 0.5188(3) 0.43771(15) 0.2525(4) 0.0360(8) Uani 1 8 f d . . .
N100 N 0.6414(3) 0.3244(2) 0.2620(6) 0.0303(8) Uani 1 8 f d . . .
H3 H 0.752(5) 0.660(3) -0.008(8) 0.059(7) Uiso 1 8 f d . . .
H4 H 0.803(5) 0.554(3) -0.006(8) 0.059(7) Uiso 1 8 f d . . .
H5 H 0.694(5) 0.472(3) 0.113(8) 0.059(7) Uiso 1 8 f d . . .
H4A H 0.521(5) 0.605(3) 0.554(9) 0.059(7) Uiso 1 8 f d . . .
H4B H 0.548(5) 0.666(3) 0.504(8) 0.059(7) Uiso 1 8 f d . . .
H101 H 0.693(6) 0.313(3) 0.222(9) 0.059(7) Uiso 1 8 f d . . .
H102 H 0.655(5) 0.337(3) 0.362(10) 0.059(7) Uiso 1 8 f d . . .
H103 H 0.607(5) 0.291(4) 0.265(8) 0.059(7) Uiso 1 8 f d . . .
H104 H 0.616(5) 0.359(4) 0.221(9) 0.059(7) Uiso 1 8 f 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
V1 O1 1.588(3) . ?
V1 O3 1.869(3) . ?
V1 O2 1.892(3) . ?
V1 O7 2.041(3) . ?
V1 O5 2.048(3) . ?
V1 N1 2.080(3) . ?
V1 O4 2.235(3) . ?
O2 O3 1.437(4) . ?
O4 H4A 0.86(7) . ?
O4 H4B 0.84(7) . ?
N1 C2 1.323(5) . ?
N1 C6 1.324(5) . ?
C2 C3 1.377(6) . ?
C2 C1 1.502(6) . ?
C3 C4 1.392(7) . ?
C3 H3 0.89(7) . ?
C4 C5 1.388(7) . ?
C4 H4 0.94(7) . ?
C5 C6 1.375(6) . ?
C5 H5 1.00(7) . ?
C6 C7 1.512(6) . ?
C1 O6 1.213(5) . ?
C1 O5 1.291(5) . ?
C7 O8 1.234(5) . ?
C7 O7 1.268(5) . ?
N100 H101 0.80(8) . ?
N100 H102 0.87(8) . ?
N100 H103 0.83(8) . ?
N100 H104 0.87(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168344112
