#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511041.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_4511041
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         'C24 H18 N4 O4 Pb'
_chemical_formula_sum            'C24 H18 N4 O4 Pb'
_chemical_formula_weight         633.61
_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                90.86(3)
_cell_angle_beta                 98.33(3)
_cell_angle_gamma                111.80(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5905(17)
_cell_length_b                   9.984(2)
_cell_length_c                   13.171(3)
_cell_measurement_reflns_used    8961
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.14
_cell_volume                     1034.9(4)
_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 0.988
_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  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10210
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    8.193
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+7.7682P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0831
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                4115
_reflns_number_total             4677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801085d_si_002.cif
_cod_data_source_block           compound8
_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_sg_symbol_Hall     '-p 1'
_cod_database_code               4511041
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 0.3474(9) 0.1409(9) 0.6369(5) 0.0386(18) Uani 1 1 d .
H1 H 0.3467 0.1111 0.5696 0.046 Uiso 1 1 calc R
C2 C 0.2336(10) 0.2082(10) 0.6544(5) 0.0417(19) Uani 1 1 d .
H2 H 0.1597 0.2216 0.6002 0.050 Uiso 1 1 calc R
C3 C 0.2359(10) 0.2512(10) 0.7499(6) 0.045(2) Uani 1 1 d .
H3 H 0.1610 0.2942 0.7634 0.054 Uiso 1 1 calc R
C4 C 0.3498(9) 0.2331(8) 0.8323(5) 0.0297(15) Uani 1 1 d .
C5 C 0.4578(8) 0.1645(7) 0.8086(5) 0.0262(14) Uani 1 1 d .
C6 C 0.5821(8) 0.1443(7) 0.8889(5) 0.0270(14) Uani 1 1 d .
C7 C 0.8034(9) 0.0691(9) 0.9335(5) 0.0356(17) Uani 1 1 d .
H7 H 0.8768 0.0283 0.9138 0.043 Uiso 1 1 calc R
C8 C 0.8219(9) 0.1119(9) 1.0372(5) 0.0382(18) Uani 1 1 d .
H8 H 0.9051 0.0994 1.0853 0.046 Uiso 1 1 calc R
C9 C 0.7152(9) 0.1725(8) 1.0669(5) 0.0348(16) Uani 1 1 d .
H9 H 0.7239 0.2013 1.1357 0.042 Uiso 1 1 calc R
C10 C 0.5923(8) 0.1905(7) 0.9917(5) 0.0264(14) Uani 1 1 d .
C11 C 0.4739(8) 0.2546(7) 1.0139(5) 0.0263(14) Uani 1 1 d .
C12 C 0.3610(9) 0.2779(8) 0.9375(5) 0.0305(15) Uani 1 1 d .
C13 C 0.3286(9) 0.3649(8) 1.0790(5) 0.0316(15) Uani 1 1 d .
C14 C 0.2719(9) 0.4388(8) 1.1536(5) 0.0343(16) Uani 1 1 d .
C15 C 0.3488(10) 0.4698(9) 1.2562(6) 0.0414(18) Uani 1 1 d .
H15 H 0.4387 0.4420 1.2803 0.050 Uiso 1 1 calc R
C16 C 0.2892(12) 0.5433(10) 1.3226(6) 0.051(2) Uani 1 1 d .
H16 H 0.3382 0.5630 1.3916 0.061 Uiso 1 1 calc R
C17 C 0.1598(13) 0.5862(10) 1.2868(8) 0.060(3) Uani 1 1 d .
H17 H 0.1211 0.6355 1.3313 0.072 Uiso 1 1 calc R
C18 C 0.0851(13) 0.5567(10) 1.1838(8) 0.057(2) Uani 1 1 d .
H18 H -0.0035 0.5860 1.1595 0.069 Uiso 1 1 calc R
C19 C 0.1415(10) 0.4850(9) 1.1187(6) 0.0439(19) Uani 1 1 d .
H19 H 0.0919 0.4665 1.0497 0.053 Uiso 1 1 calc R
C20 C 0.8996(9) -0.1448(8) 0.6747(5) 0.0340(16) Uani 1 1 d .
C21 C 1.0394(9) -0.2013(9) 0.6842(5) 0.0360(17) Uani 1 1 d .
H21A H 1.0230 -0.2686 0.7377 0.043 Uiso 1 1 calc R
H21B H 1.1463 -0.1210 0.7067 0.043 Uiso 1 1 calc R
C22 C 1.0543(10) -0.2771(10) 0.5868(6) 0.0431(19) Uani 1 1 d .
H22A H 1.0778 -0.2088 0.5340 0.052 Uiso 1 1 calc R
H22B H 0.9464 -0.3551 0.5620 0.052 Uiso 1 1 calc R
C23 C 0.3674(8) -0.2225(8) 0.6182(5) 0.0308(15) Uani 1 1 d .
C24 C 0.1954(10) -0.3396(9) 0.6036(6) 0.0440(19) Uani 1 1 d .
H24A H 0.1835 -0.3954 0.6636 0.053 Uiso 1 1 calc R
H24B H 0.1828 -0.4042 0.5445 0.053 Uiso 1 1 calc R
N1 N 0.6876(7) 0.0834(6) 0.8615(4) 0.0301(13) Uani 1 1 d .
N2 N 0.4547(7) 0.1180(7) 0.7108(4) 0.0313(13) Uani 1 1 d .
N3 N 0.4507(8) 0.3091(7) 1.1038(4) 0.0328(13) Uani 1 1 d .
H3A H 0.5030 0.3084 1.1645 0.039 Uiso 1 1 calc R
N4 N 0.2699(8) 0.3475(7) 0.9786(4) 0.0349(14) Uani 1 1 d .
O1 O 0.8763(7) -0.0898(7) 0.7566(4) 0.0446(14) Uani 1 1 d .
O2 O 0.8094(8) -0.1555(8) 0.5896(4) 0.0557(17) Uani 1 1 d .
O3 O 0.4644(6) -0.1972(6) 0.7057(4) 0.0374(12) Uani 1 1 d .
O4 O 0.4093(7) -0.1445(7) 0.5468(4) 0.0452(13) Uani 1 1 d .
Pb1 Pb 0.68269(3) 0.02060(3) 0.66866(2) 0.03056(9) 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
N2 C1 C2 123.9(6) . .
N2 C1 H1 118.1 . .
C2 C1 H1 118.1 . .
C3 C2 C1 117.8(6) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 121.3(7) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C5 C4 C3 117.4(6) . .
C5 C4 C12 118.1(6) . .
C3 C4 C12 124.6(6) . .
N2 C5 C4 121.8(6) . .
N2 C5 C6 117.3(6) . .
C4 C5 C6 120.8(6) . .
N1 C6 C10 121.3(6) . .
N1 C6 C5 118.5(6) . .
C10 C6 C5 120.2(6) . .
N1 C7 C8 123.7(6) . .
N1 C7 H7 118.2 . .
C8 C7 H7 118.2 . .
C9 C8 C7 118.7(6) . .
C9 C8 H8 120.7 . .
C7 C8 H8 120.7 . .
C8 C9 C10 118.8(6) . .
C8 C9 H9 120.6 . .
C10 C9 H9 120.6 . .
C6 C10 C9 118.9(6) . .
C6 C10 C11 117.4(6) . .
C9 C10 C11 123.7(6) . .
N3 C11 C12 105.9(6) . .
N3 C11 C10 131.8(6) . .
C12 C11 C10 122.2(6) . .
C11 C12 N4 110.5(6) . .
C11 C12 C4 121.2(6) . .
N4 C12 C4 128.3(6) . .
N4 C13 N3 112.3(6) . .
N4 C13 C14 123.8(6) . .
N3 C13 C14 123.9(6) . .
C19 C14 C15 119.4(7) . .
C19 C14 C13 118.0(7) . .
C15 C14 C13 122.5(7) . .
C14 C15 C16 119.1(8) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C17 C16 C15 120.3(8) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 120.2(8) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C19 C18 C17 120.0(9) . .
C19 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
C18 C19 C14 120.9(8) . .
C18 C19 H19 119.5 . .
C14 C19 H19 119.5 . .
O2 C20 O1 122.9(6) . .
O2 C20 C21 119.8(6) . .
O1 C20 C21 117.3(6) . .
C20 C21 C22 115.9(6) . .
C20 C21 H21A 108.3 . .
C22 C21 H21A 108.3 . .
C20 C21 H21B 108.3 . .
C22 C21 H21B 108.3 . .
H21A C21 H21B 107.4 . .
C21 C22 C24 113.1(6) . 1_655
C21 C22 H22A 109.0 . .
C24 C22 H22A 109.0 1_655 .
C21 C22 H22B 109.0 . .
C24 C22 H22B 109.0 1_655 .
H22A C22 H22B 107.8 . .
O4 C23 O3 121.1(7) . .
O4 C23 C24 118.7(6) . .
O3 C23 C24 120.1(7) . .
O4 C23 Pb1 65.1(4) . .
O3 C23 Pb1 56.0(4) . .
C24 C23 Pb1 171.9(5) . .
C23 C24 C22 111.3(7) . 1_455
C23 C24 H24A 109.4 . .
C22 C24 H24A 109.4 1_455 .
C23 C24 H24B 109.4 . .
C22 C24 H24B 109.4 1_455 .
H24A C24 H24B 108.0 . .
C7 N1 C6 118.6(6) . .
C7 N1 Pb1 120.8(4) . .
C6 N1 Pb1 120.3(4) . .
C1 N2 C5 117.9(6) . .
C1 N2 Pb1 121.3(4) . .
C5 N2 Pb1 120.3(4) . .
C13 N3 C11 106.9(5) . .
C13 N3 H3A 126.6 . .
C11 N3 H3A 126.6 . .
C13 N4 C12 104.4(6) . .
C20 O1 Pb1 95.9(4) . .
C20 O2 Pb1 88.6(4) . .
C23 O3 Pb1 97.7(4) . .
C23 O4 Pb1 89.3(4) . .
O3 Pb1 O1 83.62(19) . .
O3 Pb1 N1 80.47(18) . .
O1 Pb1 N1 77.79(17) . .
O3 Pb1 O4 51.85(17) . .
O1 Pb1 O4 118.79(19) . .
N1 Pb1 O4 123.04(18) . .
O3 Pb1 N2 78.71(18) . .
O1 Pb1 N2 139.17(17) . .
N1 Pb1 N2 63.21(17) . .
O4 Pb1 N2 76.99(18) . .
O3 Pb1 O2 85.1(2) . .
O1 Pb1 O2 50.96(16) . .
N1 Pb1 O2 127.97(17) . .
O4 Pb1 O2 81.88(18) . .
N2 Pb1 O2 158.47(19) . .
O3 Pb1 C23 26.29(18) . .
O1 Pb1 C23 102.7(2) . .
N1 Pb1 C23 102.05(19) . .
O4 Pb1 C23 25.57(18) . .
N2 Pb1 C23 75.69(19) . .
O2 Pb1 C23 83.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N2 1.324(8) .
C1 C2 1.417(10) .
C1 H1 0.9300 .
C2 C3 1.319(10) .
C2 H2 0.9300 .
C3 C4 1.413(9) .
C3 H3 0.9300 .
C4 C5 1.406(9) .
C4 C12 1.429(9) .
C5 N2 1.354(8) .
C5 C6 1.463(8) .
C6 N1 1.349(8) .
C6 C10 1.404(9) .
C7 N1 1.321(8) .
C7 C8 1.394(9) .
C7 H7 0.9300 .
C8 C9 1.366(10) .
C8 H8 0.9300 .
C9 C10 1.405(9) .
C9 H9 0.9300 .
C10 C11 1.447(9) .
C11 N3 1.367(8) .
C11 C12 1.378(9) .
C12 N4 1.379(8) .
C13 N4 1.330(8) .
C13 N3 1.362(8) .
C13 C14 1.460(9) .
C14 C19 1.385(10) .
C14 C15 1.391(10) .
C15 C16 1.399(11) .
C15 H15 0.9300 .
C16 C17 1.360(13) .
C16 H16 0.9300 .
C17 C18 1.391(14) .
C17 H17 0.9300 .
C18 C19 1.357(11) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 O2 1.246(8) .
C20 O1 1.277(8) .
C20 C21 1.496(9) .
C21 C22 1.526(10) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C24 1.548(10) 1_655
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 O4 1.237(9) .
C23 O3 1.281(8) .
C23 C24 1.489(10) .
C23 Pb1 2.866(7) .
C24 C22 1.548(10) 1_455
C24 H24A 0.9700 .
C24 H24B 0.9700 .
N1 Pb1 2.598(5) .
N2 Pb1 2.609(5) .
N3 H3A 0.8600 .
O1 Pb1 2.483(5) .
O2 Pb1 2.656(6) .
O3 Pb1 2.399(5) .
O4 Pb1 2.600(6) .
