#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511043.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_4511043
loop_
_publ_author_name
'Yang, Jin'
'Ma, Jian-Fang'
'Liu, Ying-Ying'
'Ma, Ji-Cheng'
'Batten, Stuart R.'
_publ_section_title
;
 A Series of Lead(II) Complexes with π−π Stackings: Structural
 Diversities by Varying the Ligands
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1894
_journal_paper_doi               10.1021/cg801085d
_journal_volume                  9
_journal_year                    2009
_chemical_formula_moiety         'C66 H40 N8 O8 Pb2'
_chemical_formula_sum            'C66 H40 N8 O8 Pb2'
_chemical_formula_weight         1487.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.42(3)
_cell_angle_beta                 91.98(3)
_cell_angle_gamma                112.88(3)
_cell_formula_units_Z            1
_cell_length_a                   10.060(2)
_cell_length_b                   11.932(2)
_cell_length_c                   12.059(2)
_cell_measurement_reflns_used    11392
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.39
_cell_volume                     1328.6(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotorating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0306
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12582
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    6.397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         6012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0296P)²+0.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                5460
_reflns_number_total             6012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801085d_si_002.cif
_cod_data_source_block           compound10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        1328.7(5)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4511043
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_calc_flag
_atom_site_refinement_flags
C1 C 1.1117(4) 0.4356(4) 0.1778(4) 0.0420(9) Uani 1 1 d .
C2 C 1.1813(4) 0.5507(4) 0.2542(3) 0.0371(8) Uani 1 1 d .
C3 C 1.3317(4) 0.6017(4) 0.2670(4) 0.0470(10) Uani 1 1 d .
H3 H 1.3838 0.5618 0.2319 0.056 Uiso 1 1 calc R
C4 C 1.4052(5) 0.7101(5) 0.3306(4) 0.0536(12) Uani 1 1 d .
H4 H 1.5055 0.7421 0.3398 0.064 Uiso 1 1 calc R
C5 C 1.3277(5) 0.7701(4) 0.3800(4) 0.0567(12) Uani 1 1 d .
H5 H 1.3758 0.8446 0.4209 0.068 Uiso 1 1 calc R
C6 C 1.1022(4) 0.6103(4) 0.3051(3) 0.0358(8) Uani 1 1 d .
C7 C 0.9403(4) 0.5638(3) 0.3054(3) 0.0330(8) Uani 1 1 d .
C8 C 0.8617(4) 0.6153(3) 0.2426(3) 0.0317(7) Uani 1 1 d .
C9 C 0.7154(4) 0.5840(4) 0.2592(3) 0.0389(8) Uani 1 1 d .
H9 H 0.6636 0.6201 0.2198 0.047 Uiso 1 1 calc R
C10 C 0.8691(4) 0.4793(4) 0.3789(3) 0.0402(9) Uani 1 1 d .
H10 H 0.9200 0.4440 0.4203 0.048 Uiso 1 1 calc R
C11 C 0.7219(5) 0.4461(4) 0.3921(4) 0.0458(10) Uani 1 1 d .
H11 H 0.6746 0.3875 0.4405 0.055 Uiso 1 1 calc R
C12 C 0.6473(4) 0.5001(4) 0.3335(4) 0.0469(10) Uani 1 1 d .
H12 H 0.5498 0.4799 0.3440 0.056 Uiso 1 1 calc R
C13 C 0.9257(4) 0.6939(3) 0.1503(3) 0.0307(7) Uani 1 1 d .
C14 C 1.1771(5) 0.7193(4) 0.3689(4) 0.0476(10) Uani 1 1 d .
H14 H 1.1258 0.7592 0.4050 0.057 Uiso 1 1 calc R
C15 C 0.5659(5) 0.3594(4) 0.0233(4) 0.0451(10) Uani 1 1 d .
H15 H 0.5584 0.4300 0.0537 0.054 Uiso 1 1 calc R
C16 C 0.4548(4) 0.2752(4) -0.0418(3) 0.0380(9) Uani 1 1 d .
H16 H 0.3691 0.2863 -0.0539 0.046 Uiso 1 1 calc R
C17 C 0.4696(4) 0.1715(3) -0.0907(3) 0.0304(7) Uani 1 1 d .
C18 C 0.6914(4) 0.3385(4) 0.0440(4) 0.0435(9) Uani 1 1 d .
H18 H 0.7670 0.3968 0.0884 0.052 Uiso 1 1 calc R
C19 C 0.6202(4) 0.0489(3) -0.1135(3) 0.0323(7) Uani 1 1 d .
C20 C 0.7679(5) -0.0571(4) -0.1249(4) 0.0473(10) Uani 1 1 d .
H20 H 0.8554 -0.0625 -0.1059 0.057 Uiso 1 1 calc R
C21 C 0.6652(5) -0.1525(4) -0.1922(4) 0.0516(11) Uani 1 1 d .
H21 H 0.6829 -0.2208 -0.2155 0.062 Uiso 1 1 calc R
C22 C 0.5997(4) 0.1558(3) -0.0653(3) 0.0307(7) Uani 1 1 d .
C23 C 0.5135(4) -0.0405(3) -0.1830(3) 0.0345(8) Uani 1 1 d .
C24 C 0.3833(4) -0.0226(3) -0.2093(3) 0.0348(8) Uani 1 1 d .
C25 C 0.3658(4) 0.0792(3) -0.1644(3) 0.0326(7) Uani 1 1 d .
C26 C 0.1794(4) -0.0353(4) -0.2764(3) 0.0358(8) Uani 1 1 d .
C27 C 0.0361(4) -0.0791(4) -0.3381(3) 0.0404(9) Uani 1 1 d .
C28 C -0.0339(5) -0.0027(4) -0.3559(4) 0.0458(10) Uani 1 1 d .
H28 H 0.0066 0.0781 -0.3267 0.055 Uiso 1 1 calc R
C29 C -0.1667(5) -0.0473(5) -0.4182(4) 0.0607(13) Uani 1 1 d .
H29 H -0.2146 0.0037 -0.4319 0.073 Uiso 1 1 calc R
C30 C -0.2248(6) -0.1670(6) -0.4586(5) 0.0690(16) Uani 1 1 d .
H30 H -0.3135 -0.1970 -0.4992 0.083 Uiso 1 1 calc R
C31 C -0.0243(5) -0.2002(4) -0.3801(4) 0.0535(11) Uani 1 1 d .
H31 H 0.0233 -0.2516 -0.3674 0.064 Uiso 1 1 calc R
C32 C -0.1563(6) -0.2441(5) -0.4412(5) 0.0686(15) Uani 1 1 d .
H32 H -0.1978 -0.3251 -0.4699 0.082 Uiso 1 1 calc R
C33 C 0.5378(5) -0.1438(4) -0.2232(4) 0.0452(10) Uani 1 1 d .
H33 H 0.4685 -0.2050 -0.2699 0.054 Uiso 1 1 calc R
N1 N 0.7475(4) 0.0400(3) -0.0870(3) 0.0411(8) Uani 1 1 d .
N2 N 0.7073(3) 0.2392(3) 0.0031(3) 0.0361(7) Uani 1 1 d .
N3 N 0.2334(3) 0.0703(3) -0.2085(2) 0.0336(7) Uani 1 1 d .
H3A H 0.1930 0.1210 -0.1958 0.040 Uiso 1 1 calc R
N4 N 0.2667(4) -0.0939(3) -0.2790(3) 0.0391(7) Uani 1 1 d .
O1 O 1.1888(3) 0.3879(3) 0.1337(3) 0.0657(10) Uani 1 1 d .
O2 O 0.9756(3) 0.3913(3) 0.1628(3) 0.0461(7) Uani 1 1 d .
O3 O 0.8843(3) 0.7762(3) 0.1264(2) 0.0430(6) Uani 1 1 d .
O4 O 1.0175(3) 0.6709(3) 0.0961(2) 0.0428(6) Uani 1 1 d .
Pb1 Pb 0.938029(15) 0.211746(13) 0.052463(11) 0.03440(6) Uani 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 C1 O2 122.9(4) . .
O1 C1 C2 119.5(4) . .
O2 C1 C2 117.6(4) . .
O1 C1 Pb1 69.3(2) . .
O2 C1 Pb1 53.7(2) . .
C2 C1 Pb1 170.5(3) . .
C3 C2 C6 119.8(4) . .
C3 C2 C1 117.3(4) . .
C6 C2 C1 122.7(3) . .
C4 C3 C2 121.5(4) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C14 120.1(4) . .
C4 C5 H5 120.0 . .
C14 C5 H5 120.0 . .
C14 C6 C2 118.3(4) . .
C14 C6 C7 115.3(4) . .
C2 C6 C7 126.2(4) . .
C10 C7 C8 118.9(3) . .
C10 C7 C6 119.4(3) . .
C8 C7 C6 121.3(3) . .
C9 C8 C7 119.4(4) . .
C9 C8 C13 118.2(3) . .
C7 C8 C13 122.1(3) . .
C12 C9 C8 120.4(4) . .
C12 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C7 C10 C11 121.0(4) . .
C7 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C12 C11 C10 119.7(4) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C9 120.5(4) . .
C11 C12 H12 119.7 . .
C9 C12 H12 119.7 . .
O3 C13 O4 121.9(4) . .
O3 C13 C8 120.6(3) . .
O4 C13 C8 117.4(3) . .
C6 C14 C5 121.3(4) . .
C6 C14 H14 119.3 . .
C5 C14 H14 119.3 . .
C16 C15 C18 119.2(4) . .
C16 C15 H15 120.4 . .
C18 C15 H15 120.4 . .
C15 C16 C17 119.8(3) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C22 117.9(3) . .
C16 C17 C25 126.0(3) . .
C22 C17 C25 116.1(3) . .
N2 C18 C15 122.8(4) . .
N2 C18 H18 118.6 . .
C15 C18 H18 118.6 . .
N1 C19 C23 121.3(3) . .
N1 C19 C22 117.1(3) . .
C23 C19 C22 121.6(3) . .
N1 C20 C21 123.4(4) . .
N1 C20 H20 118.3 . .
C21 C20 H20 118.3 . .
C33 C21 C20 118.7(4) . .
C33 C21 H21 120.6 . .
C20 C21 H21 120.6 . .
N2 C22 C17 121.2(3) . .
N2 C22 C19 118.8(3) . .
C17 C22 C19 120.0(3) . .
C19 C23 C33 118.7(4) . .
C19 C23 C24 117.8(3) . .
C33 C23 C24 123.4(4) . .
N4 C24 C25 111.2(3) . .
N4 C24 C23 128.8(3) . .
C25 C24 C23 120.1(3) . .
C24 C25 N3 105.4(3) . .
C24 C25 C17 124.3(3) . .
N3 C25 C17 130.3(3) . .
N4 C26 N3 112.9(3) . .
N4 C26 C27 124.3(3) . .
N3 C26 C27 122.8(3) . .
C28 C27 C31 120.6(4) . .
C28 C27 C26 121.7(4) . .
C31 C27 C26 117.7(4) . .
C27 C28 C29 119.6(5) . .
C27 C28 H28 120.2 . .
C29 C28 H28 120.2 . .
C30 C29 C28 118.9(5) . .
C30 C29 H29 120.6 . .
C28 C29 H29 120.6 . .
C29 C30 C32 122.0(5) . .
C29 C30 H30 119.0 . .
C32 C30 H30 119.0 . .
C27 C31 C32 119.6(5) . .
C27 C31 H31 120.2 . .
C32 C31 H31 120.2 . .
C30 C32 C31 119.3(5) . .
C30 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C21 C33 C23 118.8(4) . .
C21 C33 H33 120.6 . .
C23 C33 H33 120.6 . .
C20 N1 C19 119.0(4) . .
C20 N1 Pb1 122.4(3) . .
C19 N1 Pb1 118.4(2) . .
C18 N2 C22 119.0(3) . .
C18 N2 Pb1 119.1(3) . .
C22 N2 Pb1 121.9(2) . .
C26 N3 C25 106.2(3) . .
C26 N3 H3A 126.9 . .
C25 N3 H3A 126.9 . .
C26 N4 C24 104.4(3) . .
C1 O1 Pb1 85.1(3) . .
C1 O2 Pb1 100.5(3) . .
C13 O4 Pb1 106.9(2) . 2_765
O4 Pb1 O2 86.50(11) 2_765 .
O4 Pb1 N2 73.46(11) 2_765 .
O2 Pb1 N2 79.45(10) . .
O4 Pb1 N1 85.14(11) 2_765 .
O2 Pb1 N1 143.10(10) . .
N2 Pb1 N1 63.72(10) . .
O4 Pb1 O1 81.95(12) 2_765 .
O2 Pb1 O1 51.39(10) . .
N2 Pb1 O1 126.10(11) . .
N1 Pb1 O1 159.85(11) . .
O4 Pb1 C1 84.36(12) 2_765 .
O2 Pb1 C1 25.75(10) . .
N2 Pb1 C1 103.37(11) . .
N1 Pb1 C1 165.35(11) . .
O1 Pb1 C1 25.66(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.243(5) .
C1 O2 1.263(5) .
C1 C2 1.511(6) .
C1 Pb1 2.859(5) .
C2 C3 1.393(6) .
C2 C6 1.393(6) .
C3 C4 1.381(7) .
C3 H3 0.9300 .
C4 C5 1.374(7) .
C4 H4 0.9300 .
C5 C14 1.394(6) .
C5 H5 0.9300 .
C6 C14 1.389(6) .
C6 C7 1.502(5) .
C7 C10 1.380(6) .
C7 C8 1.403(5) .
C8 C9 1.396(5) .
C8 C13 1.496(5) .
C9 C12 1.374(6) .
C9 H9 0.9300 .
C10 C11 1.394(6) .
C10 H10 0.9300 .
C11 C12 1.368(6) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 O3 1.250(4) .
C13 O4 1.255(4) .
C14 H14 0.9300 .
C15 C16 1.359(6) .
C15 C18 1.396(6) .
C15 H15 0.9300 .
C16 C17 1.401(5) .
C16 H16 0.9300 .
C17 C22 1.418(5) .
C17 C25 1.420(5) .
C18 N2 1.326(5) .
C18 H18 0.9300 .
C19 N1 1.355(5) .
C19 C23 1.390(5) .
C19 C22 1.460(5) .
C20 N1 1.312(5) .
C20 C21 1.392(7) .
C20 H20 0.9300 .
C21 C33 1.366(6) .
C21 H21 0.9300 .
C22 N2 1.358(5) .
C23 C33 1.409(5) .
C23 C24 1.434(5) .
C24 N4 1.370(5) .
C24 C25 1.377(5) .
C25 N3 1.379(4) .
C26 N4 1.318(5) .
C26 N3 1.367(5) .
C26 C27 1.483(5) .
C27 C28 1.373(6) .
C27 C31 1.386(6) .
C28 C29 1.401(6) .
C28 H28 0.9300 .
C29 C30 1.367(8) .
C29 H29 0.9300 .
C30 C32 1.367(8) .
C30 H30 0.9300 .
C31 C32 1.388(7) .
C31 H31 0.9300 .
C32 H32 0.9300 .
C33 H33 0.9300 .
N1 Pb1 2.648(4) .
N2 Pb1 2.523(3) .
N3 H3A 0.8600 .
O1 Pb1 2.684(4) .
O2 Pb1 2.345(3) .
O4 Pb1 2.289(3) 2_765
Pb1 O4 2.289(3) 2_765
