#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/01/8100172.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_8100172
loop_
_publ_author_name
'Zhang, Bi-Song'
'Ying, Tao-Kai'
'Cheng, Cun-Gui'
_publ_section_title
;
Crystal structure of bis(1,10-phenanthroline-N,N')(2-iodo-benzoato)
lead(II) 2-iodo-benzoate dihydrate, [Pb(C₇H₄O₂I)(C₁₂H₈N₂)₂]
(C₇H₄O₂I) · 2H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              483
_journal_page_last               484
_journal_volume                  219
_journal_year                    2004
_chemical_formula_sum            'C38 H28 I2 N4 O6 Pb'
_chemical_formula_weight         1097.66
_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                79.83(3)
_cell_angle_beta                 63.31(3)
_cell_angle_gamma                78.33(3)
_cell_formula_units_Z            2
_cell_length_a                   12.727(3)
_cell_length_b                   12.991(3)
_cell_length_c                   13.116(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1888.4(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.930
_cod_database_code               8100172
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 0.55475(3) 0.62122(2) 0.06171(2) 0.05076(11) Uani 1 2 i d . . .
I1 I 0.13458(5) 0.49199(5) 0.13303(5) 0.0786(2) Uani 1 2 i d . . .
O1 O 0.3720(5) 0.5778(4) 0.0569(5) 0.0664(15) Uani 1 2 i d . . .
O2 O 0.4208(6) 0.7294(4) -0.0381(5) 0.0762(17) Uani 1 2 i d . . .
N1 N 0.4108(5) 0.7431(4) 0.2041(5) 0.0480(15) Uani 1 2 i d . . .
N2 N 0.6143(6) 0.8097(4) 0.0270(5) 0.0529(16) Uani 1 2 i d . . .
N3 N 0.4825(6) 0.4832(5) 0.2439(5) 0.0636(19) Uani 1 2 i d . . .
N4 N 0.6537(7) 0.6000(5) 0.2072(6) 0.0638(18) Uani 1 2 i d . . .
C1 C 0.3104(7) 0.7157(6) 0.2873(6) 0.059(2) Uani 1 2 i d . . .
H1 H 0.2942 0.6482 0.2904 0.071 Uiso 1 2 i calc R . .
C2 C 0.2266(7) 0.7799(7) 0.3711(6) 0.067(2) Uani 1 2 i d . . .
H2 H 0.1572 0.7561 0.4274 0.081 Uiso 1 2 i calc R . .
C3 C 0.2504(8) 0.8800(6) 0.3675(6) 0.064(2) Uani 1 2 i d . . .
H3 H 0.1967 0.9253 0.4214 0.076 Uiso 1 2 i calc R . .
C4 C 0.3553(8) 0.9119(5) 0.2824(6) 0.058(2) Uani 1 2 i d . . .
C5 C 0.3842(9) 1.0183(6) 0.2705(7) 0.070(3) Uani 1 2 i d . . .
H5 H 0.3341 1.0646 0.3249 0.084 Uiso 1 2 i calc R . .
C6 C 0.4800(8) 1.0493(6) 0.1841(7) 0.065(2) Uani 1 2 i d . . .
H6 H 0.4945 1.1180 0.1779 0.077 Uiso 1 2 i calc R . .
C7 C 0.5619(7) 0.9819(5) 0.1002(6) 0.0516(19) Uani 1 2 i d . . .
C8 C 0.6640(8) 1.0117(6) 0.0046(7) 0.065(2) Uani 1 2 i d . . .
H8 H 0.6816 1.0798 -0.0054 0.078 Uiso 1 2 i calc R . .
C9 C 0.7365(8) 0.9437(7) -0.0727(7) 0.065(2) Uani 1 2 i d . . .
H9 H 0.8043 0.9643 -0.1350 0.078 Uiso 1 2 i calc R . .
C10 C 0.7091(8) 0.8422(6) -0.0585(6) 0.062(2) Uani 1 2 i d . . .
H10 H 0.7602 0.7954 -0.1119 0.074 Uiso 1 2 i calc R . .
C11 C 0.5399(7) 0.8779(5) 0.1074(6) 0.0481(18) Uani 1 2 i d . . .
C12 C 0.4343(7) 0.8423(5) 0.2002(5) 0.0447(18) Uani 1 2 i d . . .
C21 C 0.3973(9) 0.4253(7) 0.2627(7) 0.084(3) Uani 1 2 i d . . .
H21 H 0.3555 0.4428 0.2179 0.100 Uiso 1 2 i calc R . .
C22 C 0.3701(10) 0.3409(7) 0.3463(9) 0.097(4) Uani 1 2 i d . . .
H22 H 0.3128 0.3009 0.3561 0.117 Uiso 1 2 i calc R . .
C23 C 0.4306(13) 0.3170(9) 0.4159(9) 0.111(4) Uani 1 2 i d . . .
H23 H 0.4122 0.2625 0.4747 0.133 Uiso 1 2 i calc R . .
C24 C 0.5163(11) 0.3748(7) 0.3959(8) 0.081(3) Uani 1 2 i d . . .
C25 C 0.5783(13) 0.3482(10) 0.4643(9) 0.108(4) Uani 1 2 i d . . .
H25 H 0.5585 0.2934 0.5229 0.130 Uiso 1 2 i calc R . .
C26 C 0.6649(14) 0.4011(10) 0.4454(8) 0.117(5) Uani 1 2 i d . . .
H26 H 0.7089 0.3810 0.4880 0.140 Uiso 1 2 i calc R . .
C27 C 0.6916(10) 0.4908(8) 0.3582(8) 0.078(3) Uani 1 2 i d . . .
C28 C 0.7814(11) 0.5525(10) 0.3372(9) 0.101(4) Uani 1 2 i d . . .
H28 H 0.8263 0.5361 0.3791 0.121 Uiso 1 2 i calc R . .
C29 C 0.8005(10) 0.6367(8) 0.2539(9) 0.091(3) Uani 1 2 i d . . .
H29 H 0.8558 0.6802 0.2413 0.109 Uiso 1 2 i calc R . .
C30 C 0.7377(9) 0.6552(7) 0.1905(8) 0.078(3) Uani 1 2 i d . . .
H30 H 0.7547 0.7099 0.1317 0.094 Uiso 1 2 i calc R . .
C31 C 0.6306(8) 0.5186(7) 0.2908(6) 0.059(2) Uani 1 2 i d . . .
C32 C 0.5417(8) 0.4576(6) 0.3108(7) 0.060(2) Uani 1 2 i d . . .
C51 C 0.1744(8) 0.6063(6) -0.0104(7) 0.066(2) Uani 1 2 i d . . .
C52 C 0.2690(7) 0.6653(6) -0.0544(6) 0.053(2) Uani 1 2 i d . . .
C53 C 0.2783(8) 0.7398(6) -0.1480(7) 0.065(2) Uani 1 2 i d . . .
H53 H 0.3400 0.7803 -0.1778 0.078 Uiso 1 2 i calc R . .
C54 C 0.2011(11) 0.7568(7) -0.1985(8) 0.083(3) Uani 1 2 i d . . .
H54 H 0.2102 0.8066 -0.2612 0.099 Uiso 1 2 i calc R . .
C55 C 0.1084(10) 0.6957(8) -0.1510(9) 0.091(3) Uani 1 2 i d . . .
H55 H 0.0548 0.7052 -0.1831 0.109 Uiso 1 2 i calc R . .
C56 C 0.0944(9) 0.6237(7) -0.0604(9) 0.081(3) Uani 1 2 i d . . .
H56 H 0.0311 0.5850 -0.0304 0.098 Uiso 1 2 i calc R . .
C57 C 0.3569(7) 0.6568(6) -0.0075(6) 0.051(2) Uani 1 2 i d . . .
I2 I 0.65743(7) 0.98145(7) 0.41392(6) 0.1152(3) Uani 1 2 i d . . .
O3 O 0.8997(10) 0.7523(9) 0.4748(7) 0.168(5) Uani 1 2 i d . . .
O4 O 0.9117(9) 0.9201(7) 0.4739(6) 0.139(3) Uani 1 2 i d . . .
C41 C 0.8177(8) 0.9214(6) 0.2855(7) 0.065(2) Uani 1 2 i d . . .
C42 C 0.9078(8) 0.8679(6) 0.3120(6) 0.061(2) Uani 1 2 i d . . .
C43 C 1.0133(9) 0.8341(7) 0.2233(8) 0.082(3) Uani 1 2 i d . . .
H43 H 1.0779 0.8002 0.2374 0.098 Uiso 1 2 i calc R . .
C44 C 1.0227(10) 0.8514(8) 0.1104(9) 0.095(3) Uani 1 2 i d . . .
H44 H 1.0934 0.8285 0.0496 0.114 Uiso 1 2 i calc R . .
C45 C 0.9304(12) 0.9003(8) 0.0915(9) 0.096(3) Uani 1 2 i d . . .
H45 H 0.9359 0.9113 0.0174 0.115 Uiso 1 2 i calc R . .
C46 C 0.8289(10) 0.9339(7) 0.1791(9) 0.088(3) Uani 1 2 i d . . .
H46 H 0.7644 0.9671 0.1645 0.106 Uiso 1 2 i calc R . .
C47 C 0.9029(10) 0.8463(10) 0.4315(9) 0.092(3) Uani 1 2 i d . . .
O5 O 0.9695(8) 0.9043(6) 0.6540(5) 0.135(3) Uani 1 2 i d . . .
H5A H 0.9720 0.8439 0.6365 0.202 Uiso 1 2 i d R . .
H5B H 1.0209 0.9375 0.5996 0.202 Uiso 1 2 i d R . .
O6 O 0.9289(12) 0.6966(9) 0.6747(9) 0.230(6) Uani 1 2 i d . . .
H6A H 0.9243 0.6990 0.6122 0.345 Uiso 1 2 i d R . .
H6B H 0.9151 0.6375 0.7124 0.345 Uiso 1 2 i 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 N1 2.480(5) . ?
Pb1 O1 2.531(6) . ?
Pb1 N2 2.613(5) . ?
Pb1 N3 2.637(6) . ?
Pb1 O2 2.642(6) . ?
Pb1 N4 2.671(7) . ?
I1 C51 2.113(9) . ?
O1 C57 1.252(9) . ?
O2 C57 1.263(8) . ?
N1 C1 1.321(8) . ?
N1 C12 1.369(7) . ?
N2 C10 1.309(9) . ?
N2 C11 1.373(8) . ?
N3 C32 1.356(10) . ?
N3 C21 1.352(11) . ?
N4 C30 1.322(10) . ?
N4 C31 1.355(10) . ?
C1 C2 1.397(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(10) . ?
C3 H3 0.9300 . ?
C4 C12 1.411(9) . ?
C4 C5 1.465(10) . ?
C5 C6 1.315(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.416(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.406(10) . ?
C7 C11 1.413(8) . ?
C8 C9 1.343(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.392(10) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.444(9) . ?
C21 C22 1.382(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.399(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.352(16) . ?
C23 H23 0.9300 . ?
C24 C32 1.378(12) . ?
C24 C25 1.400(15) . ?
C25 C26 1.324(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.456(15) . ?
C26 H26 0.9300 . ?
C27 C31 1.381(12) . ?
C27 C28 1.426(15) . ?
C28 C29 1.377(14) . ?
C28 H28 0.9300 . ?
C29 C30 1.356(13) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.414(12) . ?
C51 C56 1.404(12) . ?
C51 C52 1.401(11) . ?
C52 C53 1.398(11) . ?
C52 C57 1.478(11) . ?
C53 C54 1.378(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.398(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.343(12) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
I2 C41 2.083(8) . ?
O3 C47 1.253(12) . ?
O4 C47 1.235(12) . ?
C41 C46 1.321(11) . ?
C41 C42 1.368(11) . ?
C42 C43 1.375(11) . ?
C42 C47 1.517(13) . ?
C43 C44 1.411(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.322(14) . ?
C44 H44 0.9300 . ?
C45 C46 1.339(13) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
O5 H5A 0.8462 . ?
O5 H5B 0.8425 . ?
O6 H6A 0.8413 . ?
O6 H6B 0.8409 . ?
