#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100401.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_8100401
loop_
_publ_author_name
'Zhu, N.-W.'
_publ_section_title
;
Crystal structure of 4,4'-bipyridin-1-ium bi(trihydrogen-1,2,4,5-
benzenetetracarboxylate), C₃₀H₂₀N₂O₁₆
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              341
_journal_page_last               342
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C30 H20 N2 O16'
_chemical_formula_sum            'C30 H20 N2 O16'
_chemical_formula_weight         664.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.806(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.021(6)
_cell_length_b                   15.469(7)
_cell_length_c                   15.436(7)
_cell_measurement_temperature    298(2)
_cell_volume                     2683(2)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.645
_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/c'
_cod_database_code               8100401
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
N1 N 0.6251(2) 0.0725(3) 0.0789(2) 0.0662(9) Uani 1 8 f d . . .
H6 H 0.6548 0.0734 0.0358 0.079 Uiso 1 8 f calc R . .
O1 O -0.12334(16) -0.07119(12) 0.14442(15) 0.0458(5) Uani 1 8 f d . . .
O2 O 0.02654(17) -0.15033(12) 0.14563(16) 0.0509(6) Uani 1 8 f d . . .
H3 H 0.0926 -0.1437 0.1423 0.076 Uiso 1 8 f calc R . .
O3 O 0.21187(18) -0.13618(14) 0.12095(18) 0.0606(7) Uani 1 8 f d . . .
O4 O 0.29340(18) -0.04145(13) 0.05565(16) 0.0557(6) Uani 1 8 f d . . .
O5 O 0.27975(17) 0.27348(13) 0.16618(15) 0.0526(6) Uani 1 8 f d . . .
H4 H 0.3059 0.3199 0.1562 0.079 Uiso 1 8 f calc R . .
O6 O 0.1459(2) 0.29693(18) 0.0277(2) 0.1001(12) Uani 1 8 f d . . .
O7 O -0.0014(2) 0.31032(16) 0.1431(3) 0.1224(16) Uani 1 8 f d . . .
O8 O -0.15531(18) 0.22841(14) 0.1184(2) 0.0728(8) Uani 1 8 f d . . .
H5 H -0.1863 0.2744 0.1234 0.109 Uiso 1 8 f calc R . .
C1 C 0.0384(2) 0.00505(16) 0.12634(17) 0.0301(6) Uani 1 8 f d . . .
C2 C 0.1458(2) 0.01202(17) 0.10874(18) 0.0313(6) Uani 1 8 f d . . .
C3 C 0.1879(2) 0.09478(17) 0.1003(2) 0.0334(6) Uani 1 8 f d . . .
C4 C 0.1306(2) 0.16898(17) 0.10856(18) 0.0335(6) Uani 1 8 f d . . .
C5 C 0.0216(2) 0.16227(16) 0.12278(18) 0.0309(6) Uani 1 8 f d . . .
C6 C -0.0215(2) 0.08170(17) 0.13164(18) 0.0306(6) Uani 1 8 f d . . .
C7 C -0.0250(2) -0.07636(17) 0.13887(18) 0.0321(6) Uani 1 8 f d . . .
C8 C 0.2216(2) -0.06008(19) 0.09267(19) 0.0372(7) Uani 1 8 f d . . .
C9 C 0.1841(2) 0.25399(19) 0.0965(2) 0.0412(7) Uani 1 8 f d . . .
C10 C -0.0446(2) 0.24122(18) 0.1303(2) 0.0404(7) Uani 1 8 f d . . .
C11 C 0.6208(3) -0.0015(3) 0.1207(3) 0.0678(11) Uani 1 8 f d . . .
H7 H 0.6503 -0.0517 0.1037 0.081 Uiso 1 8 f calc R . .
C12 C 0.5723(2) -0.00411(19) 0.1898(2) 0.0464(8) Uani 1 8 f d . . .
H8 H 0.5700 -0.0559 0.2197 0.056 Uiso 1 8 f calc R . .
C13 C 0.5278(2) 0.07011(16) 0.21371(18) 0.0305(6) Uani 1 8 f d . . .
C14 C 0.5346(2) 0.14677(19) 0.1687(2) 0.0422(7) Uani 1 8 f d . . .
H9 H 0.5057 0.1982 0.1838 0.051 Uiso 1 8 f calc R . .
C15 C 0.5846(3) 0.1450(3) 0.1020(2) 0.0586(9) Uani 1 8 f d . . .
H10 H 0.5903 0.1960 0.0721 0.070 Uiso 1 8 f calc R . .
H1 H 0.255(2) 0.0993(16) 0.0867(17) 0.032(7) Uiso 1 8 f d . . .
H2 H -0.0957(19) 0.0799(14) 0.1375(14) 0.016(6) 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
N1 C15 1.321(5) . ?
N1 C11 1.323(5) . ?
O1 C7 1.218(3) . ?
O2 C7 1.288(3) . ?
O3 C8 1.275(3) . ?
O4 C8 1.227(3) . ?
O5 C9 1.301(3) . ?
O6 C9 1.198(4) . ?
O7 C10 1.174(3) . ?
O8 C10 1.292(3) . ?
C1 C6 1.405(3) . ?
C1 C2 1.414(3) . ?
C1 C7 1.520(3) . ?
C2 C3 1.400(4) . ?
C2 C8 1.515(4) . ?
C3 C4 1.367(4) . ?
C4 C5 1.407(3) . ?
C4 C9 1.504(4) . ?
C5 C6 1.375(3) . ?
C5 C10 1.484(4) . ?
C11 C12 1.385(5) . ?
C12 C13 1.372(4) . ?
C13 C14 1.391(4) . ?
C13 C13 1.494(5) 2_655 ?
C14 C15 1.364(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139059747
