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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/14/7051425.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_7051425
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              393
_journal_page_last               396
_journal_paper_doi               10.1039/a900679f
_journal_volume                  23
_journal_year                    1999
_chemical_formula_moiety         'C6 H6 N2 O6 Pb'
_chemical_formula_sum            'C6 H6 N2 O6 Pb'
_chemical_formula_weight         409.32
_chemical_name_common            lead(II)diaquo-3,6-dicarboxylatopyridazine
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a :1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   15.278(2)
_cell_length_b                   15.278(2)
_cell_length_c                   15.218(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3552.1(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    3.062
_exptl_crystal_density_meas      3.03(3)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               7051425
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, y+1/2, -z+1/4'
'-x, -y+1/2, -z+1/4'
'y, -x, -z'
'-y, x, -z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, y+1, -z+3/4'
'-x+1/2, -y+1, -z+3/4'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.27112(2) 0.30217(2) 0.03571(2) 0.02490(13) Uani 1 d . . .
O1 O 0.2477(4) 0.1367(4) -0.3011(4) 0.0348(15) Uani 1 d . . .
O2 O 0.3253(4) 0.0138(4) -0.3160(4) 0.0412(16) Uani 1 d . . .
O3 O 0.3395(4) 0.1784(4) 0.1224(4) 0.0316(14) Uani 1 d . . .
O4 O 0.4017(4) 0.0446(4) 0.1304(4) 0.0440(17) Uani 1 d . . .
C1 C 0.3212(5) 0.0791(5) -0.1769(5) 0.0222(17) Uani 1 d . . .
N2 N 0.2911(4) 0.1467(4) -0.1335(4) 0.0263(15) Uani 1 d . . .
N3 N 0.3095(5) 0.1549(4) -0.0479(5) 0.0293(16) Uani 1 d . . .
C4 C 0.3531(5) 0.0920(5) -0.0069(5) 0.0218(17) Uani 1 d . . .
C5 C 0.3859(5) 0.0189(5) -0.0500(6) 0.029(2) Uani 1 d . . .
H5A H 0.4178 -0.0259 -0.0193 0.080 Uiso 1 d R . .
C6 C 0.3703(5) 0.0130(5) -0.1377(6) 0.0290(19) Uani 1 d . . .
H6A H 0.3938 -0.0346 -0.1715 0.080 Uiso 1 d R . .
C7 C 0.2974(5) 0.0757(6) -0.2734(6) 0.0283(19) Uani 1 d . . .
C8 C 0.3663(5) 0.1060(6) 0.0907(6) 0.0275(19) Uani 1 d . . .
O31 O 0.4399(5) 0.3511(5) 0.0500(5) 0.056(2) Uani 1 d . . .
H31B H 0.4758 0.3347 0.0892 0.080 Uiso 1 d R . .
H31A H 0.4510 0.3861 0.0082 0.050 Uiso 1 d R . .
O32 O 0.1966(5) 0.4656(4) 0.0062(5) 0.0493(18) Uani 1 d . . .
H32B H 0.1479 0.4751 -0.0192 0.080 Uiso 1 d R . .
H32A H 0.2308 0.5045 0.0270 0.050 Uiso 1 d 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
Pb1 O3 2.532(6) . yes
Pb1 O1 2.558(6) 8 yes
Pb1 N3 2.651(7) . yes
Pb1 O3 2.664(6) 15_544 yes
Pb1 O1 2.668(6) 10 yes
Pb1 N2 2.675(7) 8 yes
Pb1 O31 2.694(7) . yes
O1 C7 1.275(10) . yes
O1 Pb1 2.558(6) 15_544 no
O1 Pb1 2.668(6) 10_554 no
O2 C7 1.222(10) . yes
O3 C8 1.275(10) . yes
O3 Pb1 2.664(6) 8 no
O4 C8 1.241(10) . yes
C1 N2 1.309(10) . yes
C1 C6 1.393(12) . yes
C1 C7 1.514(11) . yes
N2 N3 1.339(10) . yes
N2 Pb1 2.675(7) 15_544 no
N3 C4 1.325(10) . yes
C4 C5 1.388(12) . yes
C4 C8 1.514(12) . yes
C5 C6 1.359(12) . yes
