#------------------------------------------------------------------------------
#$Date: 2025-08-23 01:36:08 +0200 (Sat 23 de Aug de 2025) $
#$Revision: 301880 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/03/8100314.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_8100314
loop_
_publ_author_name
'Morsali, Ali'
'Mahjoub, Ali Reza'
'Bijanzadeh, H. R.'
_publ_section_title
;
Crystal structure of nitrato-O,O'-bis(1,10-phenan-throline)nitritolead
(II), Pb(phen)₂(NO₃)~1.5~(NO₂)~0.5~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              189
_journal_page_last               190
_journal_volume                  218
_journal_year                    2003
_chemical_formula_moiety         'C24 H16 N6 O5.50 Pb'
_chemical_formula_structural     'Pb(phen)2 (NO3)1.5 (NO2)0.5'
_chemical_formula_sum            'C24 H16 N6 O5.5 Pb'
_chemical_formula_weight         683.62
_chemical_melting_point          277
_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                94.934(3)
_cell_angle_beta                 99.471(3)
_cell_angle_gamma                101.504(3)
_cell_formula_units_Z            2
_cell_length_a                   7.8052(16)
_cell_length_b                   11.332(2)
_cell_length_c                   13.184(3)
_cell_measurement_temperature    110(2)
_cell_volume                     1118.5(4)
_diffrn_ambient_temperature      110(2)
_exptl_crystal_density_diffrn    2.030
_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_original_formula_sum        'C24 H16 N6 O5.50 Pb1'
_cod_database_code               8100314
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
Pb1 Pb 0.37628(2) 0.741404(13) 0.264735(11) 0.03511(7) Uani 1 2 i d . . .
C1 C -0.0714(7) 0.6453(4) 0.1403(3) 0.0398(10) Uani 1 2 i d . . .
H1A H -0.0173 0.6633 0.0823 0.048 Uiso 1 2 i calc R . .
C2 C -0.2498(7) 0.5880(4) 0.1221(4) 0.0428(11) Uani 1 2 i d . . .
H2A H -0.3162 0.5694 0.0534 0.051 Uiso 1 2 i calc R . .
C3 C -0.3283(7) 0.5588(4) 0.2036(4) 0.0437(11) Uani 1 2 i d . . .
H3A H -0.4495 0.5173 0.1926 0.052 Uiso 1 2 i calc R . .
C4 C -0.2278(7) 0.5910(4) 0.3055(4) 0.0402(10) Uani 1 2 i d . . .
C5 C -0.3043(7) 0.5639(5) 0.3944(4) 0.0440(11) Uani 1 2 i d . . .
H5A H -0.4261 0.5245 0.3861 0.053 Uiso 1 2 i calc R . .
C6 C -0.2034(7) 0.5946(4) 0.4907(4) 0.0456(12) Uani 1 2 i d . . .
H6A H -0.2556 0.5763 0.5492 0.055 Uiso 1 2 i calc R . .
C7 C -0.0227(7) 0.6530(4) 0.5054(3) 0.0401(10) Uani 1 2 i d . . .
C8 C 0.0882(8) 0.6844(4) 0.6043(4) 0.0460(12) Uani 1 2 i d . . .
H8A H 0.0421 0.6656 0.6648 0.055 Uiso 1 2 i calc R . .
C9 C 0.2599(9) 0.7414(5) 0.6122(4) 0.0506(13) Uani 1 2 i d . . .
H9A H 0.3341 0.7648 0.6785 0.061 Uiso 1 2 i calc R . .
C10 C 0.3293(8) 0.7661(5) 0.5230(3) 0.0465(12) Uani 1 2 i d . . .
H10A H 0.4513 0.8042 0.5299 0.056 Uiso 1 2 i calc R . .
C11 C 0.0574(7) 0.6816(4) 0.4188(3) 0.0370(10) Uani 1 2 i d . . .
C12 C -0.0513(6) 0.6502(4) 0.3166(3) 0.0357(9) Uani 1 2 i d . . .
C13 C 0.3367(7) 0.7400(4) -0.0024(3) 0.0411(10) Uani 1 2 i d . . .
H13A H 0.3616 0.6619 0.0036 0.049 Uiso 1 2 i calc R . .
C14 C 0.3211(7) 0.7805(4) -0.0989(3) 0.0428(11) Uani 1 2 i d . . .
H14A H 0.3364 0.7315 -0.1575 0.051 Uiso 1 2 i calc R . .
C15 C 0.2832(7) 0.8922(4) -0.1085(3) 0.0400(10) Uani 1 2 i d . . .
H15A H 0.2714 0.9215 -0.1742 0.048 Uiso 1 2 i calc R . .
C16 C 0.2621(6) 0.9631(4) -0.0210(3) 0.0336(9) Uani 1 2 i d . . .
C17 C 0.2186(6) 1.0803(4) -0.0253(4) 0.0386(10) Uani 1 2 i d . . .
H17A H 0.2042 1.1126 -0.0895 0.046 Uiso 1 2 i calc R . .
C18 C 0.1984(7) 1.1439(4) 0.0602(3) 0.0387(10) Uani 1 2 i d . . .
H18A H 0.1691 1.2210 0.0556 0.046 Uiso 1 2 i calc R . .
C19 C 0.2197(6) 1.0993(4) 0.1584(3) 0.0360(9) Uani 1 2 i d . . .
C20 C 0.1998(8) 1.1637(4) 0.2501(4) 0.0471(12) Uani 1 2 i d . . .
H20A H 0.1696 1.2407 0.2484 0.057 Uiso 1 2 i calc R . .
C21 C 0.2234(9) 1.1167(5) 0.3398(4) 0.0557(15) Uani 1 2 i d . . .
H21A H 0.2097 1.1599 0.4020 0.067 Uiso 1 2 i calc R . .
C22 C 0.2686(9) 1.0031(5) 0.3410(4) 0.0548(15) Uani 1 2 i d . . .
H22A H 0.2868 0.9711 0.4053 0.066 Uiso 1 2 i calc R . .
C23 C 0.2620(6) 0.9847(4) 0.1653(3) 0.0322(9) Uani 1 2 i d . . .
C24 C 0.2815(6) 0.9157(4) 0.0737(3) 0.0316(8) Uani 1 2 i d . . .
O1 O 0.2482(5) 0.4737(3) 0.2723(2) 0.0441(8) Uani 1 2 i d . . .
O2 O 0.2467(5) 0.5126(3) 0.1155(2) 0.0444(8) Uani 1 2 i d . . .
O3 O 0.0344(6) 0.3824(4) 0.1519(4) 0.0661(11) Uani 1 2 i d . . .
O4 O 0.6139(5) 0.8841(3) 0.4095(3) 0.0507(9) Uani 1 2 i d . . .
O5 O 0.8821(17) 0.9722(14) 0.3971(11) 0.120(5) Uani 0.50 2 i d P . .
O6 O 0.6838(6) 0.8910(3) 0.2597(3) 0.0576(10) Uani 1 2 i d . . .
N1 N 0.2285(6) 0.7376(3) 0.4288(3) 0.0391(8) Uani 1 2 i d . . .
N2 N 0.0281(5) 0.6764(3) 0.2343(3) 0.0355(8) Uani 1 2 i d . . .
N3 N 0.3185(6) 0.8051(3) 0.0817(3) 0.0378(8) Uani 1 2 i d . . .
N4 N 0.2869(6) 0.9386(3) 0.2569(3) 0.0399(9) Uani 1 2 i d . . .
N5 N 0.7285(8) 0.9180(5) 0.3560(4) 0.0608(13) Uani 1 2 i d . . .
N6 N 0.1796(5) 0.4521(3) 0.1787(3) 0.0380(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
Pb1 N4 2.475(4) . ?
Pb1 N3 2.572(4) . ?
Pb1 O4 2.608(4) . ?
Pb1 N1 2.612(4) . ?
Pb1 N2 2.623(4) . ?
Pb1 O6 2.662(4) . ?
Pb1 O2 3.006(3) . ?
Pb1 O1 3.015(3) . ?
C1 N2 1.327(6) . ?
C1 C2 1.386(7) . ?
C2 C3 1.356(7) . ?
C3 C4 1.417(7) . ?
C4 C12 1.385(7) . ?
C4 C5 1.430(7) . ?
C5 C6 1.355(7) . ?
C6 C7 1.408(8) . ?
C7 C8 1.415(7) . ?
C7 C11 1.420(6) . ?
C8 C9 1.350(8) . ?
C9 C10 1.399(7) . ?
C10 N1 1.332(6) . ?
C11 N1 1.339(6) . ?
C11 C12 1.443(6) . ?
C12 N2 1.362(6) . ?
C13 N3 1.322(6) . ?
C13 C14 1.383(6) . ?
C14 C15 1.368(7) . ?
C15 C16 1.399(6) . ?
C16 C24 1.398(6) . ?
C16 C17 1.439(6) . ?
C17 C18 1.334(7) . ?
C18 C19 1.426(6) . ?
C19 C20 1.404(6) . ?
C19 C23 1.410(6) . ?
C20 C21 1.339(7) . ?
C21 C22 1.402(7) . ?
C22 N4 1.319(6) . ?
C23 N4 1.357(5) . ?
C23 C24 1.427(6) . ?
C24 N3 1.351(5) . ?
O1 N6 1.244(5) . ?
O1 O3 2.129(6) . ?
O1 N6 1.244(5) . ?
O2 N6 1.240(5) . ?
O3 N6 1.223(6) . ?
O4 N5 1.250(6) . ?
O5 N5 1.243(13) . ?
O6 N5 1.254(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139206065
