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#$Date: 2016-03-26 01:33:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180108 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/06/7100671.cif $
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#
# 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_7100671
loop_
_publ_author_name
G.Robinson
'Brandon Quillian'
'Yuzhong Wang.'
'Pingrong Wei.'
'Xiao-Juan Yang.'
_publ_section_title
;
Syntheses and structures of new diaryl lead(II)
compounds PbR2 (1, R = 2,4,6-triphenylphenyl; 2, R =
2,6-bis(1'-napthyl)phenyl
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513401c
_journal_year                    2006
_chemical_formula_sum            'C52 H34 Pb'
_chemical_formula_weight         865.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4487(9)
_cell_length_b                   16.1126(13)
_cell_length_c                   21.3687(18)
_cell_measurement_temperature    273(2)
_cell_volume                     3878.0(5)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.483
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.717448(13) 0.300514(9) 0.029548(7) 0.06628(8) Uani 1 1 d . . .
C1 C 0.7067(4) 0.2046(2) -0.05395(19) 0.0639(9) Uani 1 1 d . . .
C2 C 0.8068(4) 0.2107(2) -0.08409(19) 0.0651(9) Uani 1 1 d . . .
C3 C 0.8185(4) 0.1627(3) -0.1359(2) 0.0744(10) Uani 1 1 d . . .
H3A H 0.8855 0.1676 -0.1546 0.089 Uiso 1 1 calc R . .
C4 C 0.7296(4) 0.1069(3) -0.1598(2) 0.0824(12) Uani 1 1 d . . .
H4A H 0.7381 0.0731 -0.1940 0.099 Uiso 1 1 calc R . .
C5 C 0.6292(4) 0.1013(3) -0.1336(2) 0.0743(10) Uani 1 1 d . . .
H5A H 0.5693 0.0645 -0.1506 0.089 Uiso 1 1 calc R . .
C6 C 0.6158(3) 0.1508(2) -0.08100(18) 0.0667(9) Uani 1 1 d . . .
C7 C 0.9028(4) 0.2706(3) -0.0569(2) 0.0716(10) Uani 1 1 d . . .
C8 C 0.9674(4) 0.2570(3) 0.0019(2) 0.0809(12) Uani 1 1 d . . .
H8A H 0.9527 0.2096 0.0241 0.097 Uiso 1 1 calc R . .
C9 C 1.0554(5) 0.3122(4) 0.0302(3) 0.1006(17) Uani 1 1 d . . .
H9A H 1.0982 0.3015 0.0706 0.121 Uiso 1 1 calc R . .
C10 C 1.0782(5) 0.3821(4) -0.0019(3) 0.1082(18) Uani 1 1 d . . .
H10A H 1.1371 0.4187 0.0168 0.130 Uiso 1 1 calc R . .
C11 C 1.0132(5) 0.3995(3) -0.0633(3) 0.0924(14) Uani 1 1 d . . .
C12 C 1.0349(7) 0.4719(4) -0.0968(4) 0.121(2) Uani 1 1 d . . .
H12A H 1.0947 0.5084 -0.0790 0.145 Uiso 1 1 calc R . .
C13 C 0.9693(9) 0.4882(4) -0.1544(5) 0.142(3) Uani 1 1 d . . .
H13A H 0.9839 0.5363 -0.1758 0.171 Uiso 1 1 calc R . .
C14 C 0.8790(7) 0.4336(4) -0.1825(3) 0.121(2) Uani 1 1 d . . .
H14A H 0.8347 0.4458 -0.2223 0.145 Uiso 1 1 calc R . .
C15 C 0.8561(5) 0.3633(3) -0.1520(2) 0.0870(13) Uani 1 1 d . . .
H15A H 0.7961 0.3275 -0.1705 0.104 Uiso 1 1 calc R . .
C16 C 0.9245(4) 0.3450(3) -0.0917(2) 0.0752(10) Uani 1 1 d . . .
C17 C 0.5015(3) 0.1448(2) -0.05632(18) 0.0646(9) Uani 1 1 d . . .
C18 C 0.4951(4) 0.1035(2) -0.0016(2) 0.0723(10) Uani 1 1 d . . .
H18A H 0.5628 0.0778 0.0206 0.087 Uiso 1 1 calc R . .
C19 C 0.3886(4) 0.0988(3) 0.0224(2) 0.0794(11) Uani 1 1 d . . .
H19A H 0.3866 0.0701 0.0600 0.095 Uiso 1 1 calc R . .
C20 C 0.2885(4) 0.1361(3) -0.0091(2) 0.0770(11) Uani 1 1 d . . .
H20A H 0.2187 0.1336 0.0073 0.092 Uiso 1 1 calc R . .
C21 C 0.2902(4) 0.1786(3) -0.0667(2) 0.0740(10) Uani 1 1 d . . .
C22 C 0.1866(4) 0.2199(4) -0.1007(2) 0.0929(14) Uani 1 1 d . . .
H22A H 0.1157 0.2167 -0.0854 0.112 Uiso 1 1 calc R . .
C23 C 0.1902(5) 0.2619(5) -0.1528(2) 0.1109(19) Uani 1 1 d . . .
H23A H 0.1212 0.2862 -0.1748 0.133 Uiso 1 1 calc R . .
C24 C 0.2980(5) 0.2708(5) -0.1760(3) 0.114(2) Uani 1 1 d . . .
H24A H 0.3002 0.3031 -0.2118 0.137 Uiso 1 1 calc R . .
C25 C 0.3982(4) 0.2324(4) -0.1461(2) 0.0877(13) Uani 1 1 d . . .
H25A H 0.4681 0.2377 -0.1621 0.105 Uiso 1 1 calc R . .
C26 C 0.3974(4) 0.1843(2) -0.09069(19) 0.0673(9) Uani 1 1 d . . .
C27 C 0.6711(4) 0.2153(2) 0.10922(19) 0.0663(9) Uani 1 1 d . . .
C28 C 0.7301(3) 0.1439(3) 0.13614(18) 0.0672(9) Uani 1 1 d . . .
C29 C 0.6808(4) 0.0964(3) 0.1793(2) 0.0795(11) Uani 1 1 d . . .
H29A H 0.7182 0.0478 0.1956 0.095 Uiso 1 1 calc R . .
C30 C 0.5768(4) 0.1211(3) 0.1983(2) 0.0861(13) Uani 1 1 d . . .
H30A H 0.5440 0.0883 0.2266 0.103 Uiso 1 1 calc R . .
C31 C 0.5225(4) 0.1925(3) 0.1761(2) 0.0807(12) Uani 1 1 d . . .
H31A H 0.4547 0.2100 0.1906 0.097 Uiso 1 1 calc R . .
C32 C 0.5686(3) 0.2409(3) 0.13064(18) 0.0674(9) Uani 1 1 d . . .
C33 C 0.8456(4) 0.1158(2) 0.12113(18) 0.0665(9) Uani 1 1 d . . .
C34 C 0.8511(4) 0.0443(3) 0.0862(2) 0.0796(11) Uani 1 1 d . . .
H34A H 0.7816 0.0162 0.0695 0.095 Uiso 1 1 calc R . .
C35 C 0.9617(5) 0.0134(3) 0.0755(2) 0.0899(13) Uani 1 1 d . . .
H35A H 0.9635 -0.0352 0.0521 0.108 Uiso 1 1 calc R . .
C36 C 1.0636(4) 0.0523(3) 0.0983(2) 0.0830(12) Uani 1 1 d . . .
H36A H 1.1348 0.0309 0.0901 0.100 Uiso 1 1 calc R . .
C37 C 1.0643(4) 0.1259(3) 0.13472(19) 0.0754(11) Uani 1 1 d . . .
C38 C 1.1696(5) 0.1672(4) 0.1612(2) 0.0937(14) Uani 1 1 d . . .
H38A H 1.2417 0.1469 0.1535 0.112 Uiso 1 1 calc R . .
C39 C 1.1688(5) 0.2357(4) 0.1976(3) 0.0980(15) Uani 1 1 d . . .
H39A H 1.2398 0.2613 0.2153 0.118 Uiso 1 1 calc R . .
C40 C 1.0618(5) 0.2677(4) 0.2085(2) 0.0918(13) Uani 1 1 d . . .
H40A H 1.0622 0.3150 0.2335 0.110 Uiso 1 1 calc R . .
C41 C 0.9561(4) 0.2316(3) 0.18347(19) 0.0738(10) Uani 1 1 d . . .
H41A H 0.8855 0.2549 0.1909 0.089 Uiso 1 1 calc R . .
C42 C 0.9534(4) 0.1581(3) 0.14585(18) 0.0677(9) Uani 1 1 d . . .
C43 C 0.5065(4) 0.3178(3) 0.1027(2) 0.0687(10) Uani 1 1 d . . .
C44 C 0.4612(4) 0.3196(3) 0.0389(2) 0.0736(10) Uani 1 1 d . . .
H44A H 0.4677 0.2724 0.0148 0.088 Uiso 1 1 calc R . .
C45 C 0.4051(4) 0.3902(3) 0.0086(2) 0.0845(12) Uani 1 1 d . . .
H45A H 0.3758 0.3893 -0.0349 0.101 Uiso 1 1 calc R . .
C46 C 0.3938(4) 0.4592(3) 0.0427(3) 0.0921(13) Uani 1 1 d . . .
H46A H 0.3569 0.5059 0.0224 0.111 Uiso 1 1 calc R . .
C47 C 0.4369(4) 0.4614(3) 0.1082(3) 0.0897(13) Uani 1 1 d . . .
C48 C 0.4270(6) 0.5330(4) 0.1455(4) 0.124(2) Uani 1 1 d . . .
H48A H 0.3920 0.5802 0.1252 0.149 Uiso 1 1 calc R . .
C49 C 0.4645(8) 0.5359(5) 0.2066(4) 0.143(3) Uani 1 1 d . . .
H49A H 0.4533 0.5839 0.2289 0.171 Uiso 1 1 calc R . .
C50 C 0.5208(7) 0.4682(6) 0.2387(3) 0.137(3) Uani 1 1 d . . .
H50A H 0.5476 0.4717 0.2824 0.164 Uiso 1 1 calc R . .
C51 C 0.5385(5) 0.3934(4) 0.2061(3) 0.1036(16) Uani 1 1 d . . .
H51A H 0.5782 0.3485 0.2276 0.124 Uiso 1 1 calc R . .
C52 C 0.4935(4) 0.3898(3) 0.1397(2) 0.0809(12) Uani 1 1 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 C27 2.322(4) . ?
Pb1 C1 2.347(4) . ?
C1 C2 1.415(6) . ?
C1 C6 1.398(6) . ?
C2 C3 1.376(6) . ?
C2 C7 1.499(6) . ?
C3 C4 1.385(7) . ?
C4 C5 1.369(6) . ?
C5 C6 1.408(6) . ?
C6 C17 1.500(5) . ?
C7 C8 1.358(6) . ?
C7 C16 1.456(7) . ?
C8 C9 1.398(8) . ?
C9 C10 1.369(8) . ?
C10 C11 1.416(8) . ?
C11 C16 1.396(7) . ?
C11 C12 1.413(8) . ?
C12 C13 1.348(11) . ?
C13 C14 1.408(11) . ?
C14 C15 1.356(8) . ?
C15 C16 1.413(6) . ?
C17 C18 1.359(6) . ?
C17 C26 1.432(6) . ?
C18 C19 1.407(6) . ?
C19 C20 1.360(6) . ?
C20 C21 1.411(6) . ?
C21 C26 1.416(6) . ?
C21 C22 1.437(7) . ?
C22 C23 1.310(8) . ?
C23 C24 1.417(8) . ?
C24 C25 1.358(7) . ?
C25 C26 1.416(6) . ?
C27 C32 1.396(6) . ?
C27 C28 1.404(6) . ?
C28 C29 1.394(6) . ?
C28 C33 1.487(6) . ?
C29 C30 1.383(7) . ?
C30 C31 1.354(7) . ?
C31 C32 1.418(6) . ?
C32 C43 1.499(6) . ?
C33 C34 1.381(6) . ?
C33 C42 1.426(6) . ?
C34 C35 1.416(7) . ?
C35 C36 1.337(7) . ?
C36 C37 1.418(7) . ?
C37 C38 1.404(7) . ?
C37 C42 1.431(6) . ?
C38 C39 1.350(8) . ?
C39 C40 1.387(8) . ?
C40 C41 1.363(7) . ?
C41 C42 1.429(6) . ?
C43 C44 1.369(6) . ?
C43 C52 1.426(6) . ?
C44 C45 1.406(6) . ?
C45 C46 1.348(7) . ?
C46 C47 1.400(7) . ?
C47 C48 1.419(7) . ?
C47 C52 1.431(7) . ?
C48 C49 1.299(10) . ?
C49 C50 1.385(11) . ?
C50 C51 1.425(8) . ?
C51 C52 1.422(7) . ?
