#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/04/8100428.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_8100428
loop_
_publ_author_name
'Ranjbar, M.'
'Aghabozorg, Hossein'
'Moghimi, Abolghasem'
_publ_section_title
;
Crystal structure of bis(2,6-diaminopyridinium) diaqua-bis-(2,6-
pyridinedicarboxylato)-bis(2,6-pyridinedicarboxylato)-dibismuthate(III) 
tetrahydrate, (C₂₈H₁₆O₁₈N₄Bi₂)(C₅H₈N₃)₂ · 4H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              432
_journal_page_last               434
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety
'C28 H16 O18 N4 Bi2 2-, (C5 N3 H8+)2, (H2 O)4'
_chemical_formula_structural     '(C28 H16 O18 N4 Bi2)(C5 N3 H8+)2 4H2 O'
_chemical_formula_sum            'C38 H40 Bi2 N10 O22'
_chemical_formula_weight         1406.76
_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                85.587(3)
_cell_angle_beta                 88.128(3)
_cell_angle_gamma                84.257(3)
_cell_formula_units_Z            1
_cell_length_a                   9.6994(12)
_cell_length_b                   10.4996(14)
_cell_length_c                   10.8903(14)
_cell_measurement_temperature    295(2)
_cell_volume                     1099.9(2)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    2.124
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               8100428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.831465(13) 0.446197(12) 0.383596(12) 0.02632(5) Uani 1 2 i d . . .
O1 O 1.0432(2) 0.3312(2) 0.3095(2) 0.0322(5) Uani 1 2 i d . . .
O2 O 1.1662(3) 0.1444(3) 0.2828(3) 0.0461(7) Uani 1 2 i d . . .
O3 O 0.6059(2) 0.3772(2) 0.4415(2) 0.0366(6) Uani 1 2 i d . . .
O4 O 0.4694(3) 0.2198(3) 0.4753(3) 0.0441(7) Uani 1 2 i d . . .
O5 O 1.0135(3) 0.6120(2) 0.4273(2) 0.0321(5) Uani 1 2 i d . . .
O6 O 1.1546(3) 0.7558(3) 0.3537(2) 0.0404(6) Uani 1 2 i d . . .
O7 O 0.7465(3) 0.4116(2) 0.1925(2) 0.0358(6) Uani 1 2 i d . . .
O8 O 0.7090(3) 0.4657(3) -0.0043(3) 0.0556(8) Uani 1 2 i d . . .
O9 O 0.6557(3) 0.6433(2) 0.3322(2) 0.0380(6) Uani 1 2 i d . . .
H9A H 0.6268 0.6808 0.3959 0.060 Uiso 1 2 i d R . .
H9B H 0.5878 0.6135 0.3000 0.060 Uiso 1 2 i d R . .
O10 O 0.7217(3) 0.5621(3) 0.6150(3) 0.0593(9) Uani 1 2 i d . . .
H10A H 0.7895 0.6069 0.6247 0.060 Uiso 1 2 i d R . .
H10B H 0.6677 0.6197 0.5772 0.060 Uiso 1 2 i d R . .
O11 O 0.4146(3) 0.6084(3) 0.2151(3) 0.0524(8) Uani 1 2 i d . . .
H11A H 0.3748 0.5470 0.2514 0.060 Uiso 1 2 i d R . .
H11B H 0.3786 0.5969 0.1471 0.060 Uiso 1 2 i d R . .
N1 N 0.8210(3) 0.2155(2) 0.3806(2) 0.0237(6) Uani 1 2 i d . . .
N2 N 0.9202(3) 0.5891(3) 0.2037(2) 0.0261(6) Uani 1 2 i d . . .
N3 N 0.4349(3) 0.0924(3) 0.1941(3) 0.0350(7) Uani 1 2 i d . . .
H3N H 0.3574 0.1206 0.2271 0.060 Uiso 1 2 i d R . .
N4 N 0.3666(4) -0.1087(4) 0.2386(4) 0.0549(10) Uani 1 2 i d . . .
H4A H 0.2908 -0.0731 0.2692 0.060 Uiso 1 2 i d R . .
H4B H 0.3798 -0.1912 0.2392 0.060 Uiso 1 2 i d R . .
N5 N 0.4828(3) 0.3141(3) 0.1522(3) 0.0364(7) Uani 1 2 i d . . .
H5A H 0.4040 0.3391 0.1853 0.060 Uiso 1 2 i d R . .
H5B H 0.5377 0.3670 0.1227 0.060 Uiso 1 2 i d R . .
C1 C 0.7042(3) 0.1646(3) 0.4159(3) 0.0259(7) Uani 1 2 i d . . .
C2 C 0.6965(4) 0.0331(3) 0.4259(3) 0.0322(8) Uani 1 2 i d . . .
H2 H 0.6153 -0.0015 0.4529 0.060 Uiso 1 2 i d R . .
C3 C 0.8147(4) -0.0450(3) 0.3939(4) 0.0400(9) Uani 1 2 i d . . .
H3 H 0.8126 -0.1337 0.3971 0.060 Uiso 1 2 i d R . .
C4 C 0.9340(4) 0.0088(3) 0.3563(4) 0.0338(8) Uani 1 2 i d . . .
H4 H 1.0134 -0.0430 0.3356 0.060 Uiso 1 2 i d R . .
C5 C 0.9340(3) 0.1403(3) 0.3507(3) 0.0264(7) Uani 1 2 i d . . .
C6 C 1.0587(4) 0.2096(3) 0.3116(3) 0.0300(7) Uani 1 2 i d . . .
C7 C 0.5841(3) 0.2598(3) 0.4472(3) 0.0289(7) Uani 1 2 i d . . .
C8 C 1.0075(3) 0.6778(3) 0.2158(3) 0.0253(7) Uani 1 2 i d . . .
C9 C 1.0426(4) 0.7612(4) 0.1163(3) 0.0373(9) Uani 1 2 i d . . .
H9 H 1.1049 0.8211 0.1260 0.060 Uiso 1 2 i d R . .
C10 C 0.9840(4) 0.7527(4) 0.0054(3) 0.0440(10) Uani 1 2 i d . . .
H10 H 1.0054 0.8080 -0.0612 0.060 Uiso 1 2 i d R . .
C11 C 0.8920(4) 0.6618(4) -0.0074(3) 0.0395(9) Uani 1 2 i d . . .
H11 H 0.8508 0.6540 -0.0817 0.060 Uiso 1 2 i d R . .
C12 C 0.8633(4) 0.5814(3) 0.0959(3) 0.0312(8) Uani 1 2 i d . . .
C13 C 0.7649(4) 0.4790(3) 0.0924(3) 0.0342(8) Uani 1 2 i d . . .
C14 C 1.0650(3) 0.6830(3) 0.3414(3) 0.0262(7) Uani 1 2 i d . . .
C15 C 0.4641(4) -0.0367(3) 0.1908(3) 0.0339(8) Uani 1 2 i d . . .
C16 C 0.5884(4) -0.0830(4) 0.1384(4) 0.0403(9) Uani 1 2 i d . . .
H16 H 0.6106 -0.1709 0.1347 0.060 Uiso 1 2 i d R . .
C17 C 0.6788(4) 0.0013(4) 0.0930(4) 0.0446(10) Uani 1 2 i d . . .
H17 H 0.7639 -0.0292 0.0593 0.060 Uiso 1 2 i d R . .
C18 C 0.6466(4) 0.1333(4) 0.0964(4) 0.0391(9) Uani 1 2 i d . . .
H18 H 0.7086 0.1900 0.0643 0.060 Uiso 1 2 i d R . .
C19 C 0.5209(4) 0.1792(4) 0.1473(3) 0.0354(8) Uani 1 2 i 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
Bi1 O7 2.330(2) . ?
Bi1 O3 2.422(2) . ?
Bi1 O1 2.423(2) . ?
Bi1 N1 2.437(3) . ?
Bi1 N2 2.555(3) . ?
Bi1 O9 2.584(2) . ?
Bi1 O5 2.588(2) 2_766 ?
Bi1 O5 2.678(2) . ?
O1 C6 1.269(4) . ?
O2 C6 1.235(4) . ?
O3 C7 1.268(4) . ?
O4 C7 1.248(4) . ?
O5 C14 1.272(4) . ?
O5 Bi1 2.588(2) 2_766 ?
O6 C14 1.231(4) . ?
O7 C13 1.272(4) . ?
O8 C13 1.223(4) . ?
O9 H9A 0.8497 . ?
O9 H9B 0.8539 . ?
O10 H10A 0.8591 . ?
O10 H10B 0.8503 . ?
O11 H11A 0.8502 . ?
O11 H11B 0.8516 . ?
N1 C5 1.332(4) . ?
N1 C1 1.334(4) . ?
N2 C12 1.325(4) . ?
N2 C8 1.337(4) . ?
N3 C19 1.356(4) . ?
N3 C15 1.360(5) . ?
N3 H3N 0.8585 . ?
N4 C15 1.337(5) . ?
N4 H4A 0.8593 . ?
N4 H4B 0.8624 . ?
N5 C19 1.432(5) . ?
N5 H5A 0.8600 . ?
N5 H5B 0.8452 . ?
C1 C2 1.386(5) . ?
C1 C7 1.505(5) . ?
C2 C3 1.392(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.375(5) . ?
C3 H3 0.9311 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9287 . ?
C5 C6 1.507(5) . ?
C8 C9 1.395(5) . ?
C8 C14 1.500(5) . ?
C9 C10 1.365(6) . ?
C9 H9 0.9292 . ?
C10 C11 1.387(6) . ?
C10 H10 0.9251 . ?
C11 C12 1.392(5) . ?
C11 H11 0.9265 . ?
C12 C13 1.511(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.363(5) . ?
C16 H16 0.9296 . ?
C17 C18 1.393(6) . ?
C17 H17 0.9294 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9298 . ?
