#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/10/4511042.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_4511042
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         'C27 H22 N4 O4 Pb'
_chemical_formula_sum            'C27 H22 N4 O4 Pb'
_chemical_formula_weight         673.68
_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                99.34(3)
_cell_angle_beta                 90.76(3)
_cell_angle_gamma                98.24(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1613(18)
_cell_length_b                   10.420(2)
_cell_length_c                   12.975(3)
_cell_measurement_reflns_used    10744
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     1208.7(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 0.992
_diffrn_measured_fraction_theta_max 0.978
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11841
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    7.021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.304
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.069
_refine_diff_density_max         1.521
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5425
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0288
_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)+(0.0550P)²+1.1311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                4887
_reflns_number_total             5425
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg801085d_si_002.cif
_cod_data_source_block           compound9
_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        1208.7(4)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               4511042
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 0.1285(6) 0.6764(6) 0.1623(5) 0.0372(12) Uani 1 1 d .
C2 C 0.0041(5) 0.7591(6) 0.1677(4) 0.0325(11) Uani 1 1 d .
H2 H 0.0504 0.8512 0.1769 0.039 Uiso 1 1 calc R
C3 C -0.0962(5) 0.7463(6) 0.2588(4) 0.0339(11) Uani 1 1 d .
H3A H -0.0376 0.7632 0.3237 0.041 Uiso 1 1 calc R
H3B H -0.1497 0.6577 0.2508 0.041 Uiso 1 1 calc R
C4 C -0.2056(6) 0.8458(5) 0.2621(5) 0.0391(12) Uani 1 1 d .
H4A H -0.2700 0.8373 0.3201 0.047 Uiso 1 1 calc R
H4B H -0.1513 0.9342 0.2739 0.047 Uiso 1 1 calc R
C5 C -0.2989(6) 0.8249(5) 0.1612(5) 0.0361(12) Uani 1 1 d .
H5 H -0.3531 0.8999 0.1650 0.043 Uiso 1 1 calc R
C6 C -0.4144(5) 0.7015(5) 0.1511(4) 0.0326(10) Uani 1 1 d .
C7 C -0.2022(6) 0.8269(7) 0.0655(5) 0.0481(15) Uani 1 1 d .
H7A H -0.2644 0.8022 0.0022 0.058 Uiso 1 1 calc R
H7B H -0.1513 0.9153 0.0663 0.058 Uiso 1 1 calc R
C8 C -0.0888(6) 0.7321(7) 0.0646(4) 0.0422(14) Uani 1 1 d .
H8A H -0.0240 0.7412 0.0069 0.051 Uiso 1 1 calc R
H8B H -0.1397 0.6424 0.0539 0.051 Uiso 1 1 calc R
C9 C 0.2447(6) 0.4820(5) 0.4076(4) 0.0347(11) Uani 1 1 d .
H9 H 0.1778 0.5333 0.3874 0.042 Uiso 1 1 calc R
C10 C 0.2355(6) 0.4455(5) 0.5077(4) 0.0356(11) Uani 1 1 d .
H10 H 0.1634 0.4728 0.5524 0.043 Uiso 1 1 calc R
C11 C 0.3325(5) 0.3701(5) 0.5388(4) 0.0323(10) Uani 1 1 d .
H11 H 0.3285 0.3468 0.6051 0.039 Uiso 1 1 calc R
C12 C 0.4382(5) 0.3283(5) 0.4688(4) 0.0306(10) Uani 1 1 d .
C13 C 0.4422(5) 0.3692(5) 0.3693(4) 0.0305(10) Uani 1 1 d .
C14 C 0.5509(6) 0.3281(5) 0.2949(4) 0.0310(10) Uani 1 1 d .
C15 C 0.6484(7) 0.3376(8) 0.1325(5) 0.0545(18) Uani 1 1 d .
H15 H 0.6499 0.3704 0.0699 0.065 Uiso 1 1 calc R
C16 C 0.7461(8) 0.2515(8) 0.1488(5) 0.059(2) Uani 1 1 d .
H16 H 0.8098 0.2257 0.0968 0.070 Uiso 1 1 calc R
C17 C 0.7485(7) 0.2047(7) 0.2410(5) 0.0458(15) Uani 1 1 d .
H17 H 0.8146 0.1483 0.2529 0.055 Uiso 1 1 calc R
C18 C 0.6490(6) 0.2432(5) 0.3179(4) 0.0365(11) Uani 1 1 d .
C19 C 0.6402(6) 0.2009(5) 0.4178(4) 0.0311(10) Uani 1 1 d .
C20 C 0.5423(5) 0.2451(5) 0.4893(4) 0.0306(10) Uani 1 1 d .
C21 C 0.6727(5) 0.1124(5) 0.5512(4) 0.0320(10) Uani 1 1 d .
C22 C 0.7264(6) 0.0297(5) 0.6225(4) 0.0338(11) Uani 1 1 d .
C23 C 0.8360(6) -0.0452(6) 0.5907(5) 0.0386(12) Uani 1 1 d .
H23 H 0.8757 -0.0418 0.5254 0.046 Uiso 1 1 calc R
C24 C 0.8876(7) -0.1246(6) 0.6538(6) 0.0476(15) Uani 1 1 d .
H24 H 0.9621 -0.1737 0.6321 0.057 Uiso 1 1 calc R
C25 C 0.8266(7) -0.1298(6) 0.7493(6) 0.0523(17) Uani 1 1 d .
H25 H 0.8600 -0.1840 0.7919 0.063 Uiso 1 1 calc R
C26 C 0.7169(7) -0.0567(7) 0.7840(6) 0.0521(16) Uani 1 1 d .
H26 H 0.6773 -0.0611 0.8492 0.063 Uiso 1 1 calc R
C27 C 0.6671(7) 0.0238(6) 0.7192(5) 0.0429(13) Uani 1 1 d .
H27 H 0.5934 0.0737 0.7412 0.051 Uiso 1 1 calc R
N1 N 0.5532(5) 0.3744(5) 0.2037(4) 0.0396(11) Uani 1 1 d .
N2 N 0.3466(5) 0.4452(4) 0.3412(4) 0.0338(9) Uani 1 1 d .
N3 N 0.7223(5) 0.1181(5) 0.4565(4) 0.0374(10) Uani 1 1 d .
N4 N 0.5650(5) 0.1877(4) 0.5752(4) 0.0333(9) Uani 1 1 d .
H4 H 0.5197 0.1976 0.6329 0.040 Uiso 1 1 calc R
O1 O 0.1518(5) 0.6193(5) 0.2362(4) 0.0570(13) Uani 1 1 d .
O2 O 0.2075(5) 0.6730(5) 0.0845(4) 0.0606(14) Uani 1 1 d .
O3 O -0.4376(4) 0.6239(4) 0.0666(3) 0.0447(10) Uani 1 1 d .
O4 O -0.4921(4) 0.6845(4) 0.2292(3) 0.0370(8) Uani 1 1 d .
Pb1 Pb 0.340122(18) 0.497224(18) 0.149422(14) 0.03126(8) 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 122.3(5) . .
O1 C1 C2 119.4(5) . .
O2 C1 C2 118.2(5) . .
O1 C1 Pb1 58.8(3) . .
O2 C1 Pb1 64.1(3) . .
C2 C1 Pb1 174.1(4) . .
C3 C2 C1 114.6(4) . .
C3 C2 C8 109.9(4) . .
C1 C2 C8 111.7(5) . .
C3 C2 H2 106.7 . .
C1 C2 H2 106.7 . .
C8 C2 H2 106.7 . .
C2 C3 C4 109.2(4) . .
C2 C3 H3A 109.8 . .
C4 C3 H3A 109.8 . .
C2 C3 H3B 109.8 . .
C4 C3 H3B 109.8 . .
H3A C3 H3B 108.3 . .
C5 C4 C3 112.0(4) . .
C5 C4 H4A 109.2 . .
C3 C4 H4A 109.2 . .
C5 C4 H4B 109.2 . .
C3 C4 H4B 109.2 . .
H4A C4 H4B 107.9 . .
C4 C5 C6 111.8(5) . .
C4 C5 C7 111.5(5) . .
C6 C5 C7 112.8(5) . .
C4 C5 H5 106.8 . .
C6 C5 H5 106.8 . .
C7 C5 H5 106.8 . .
O3 C6 O4 120.8(5) . .
O3 C6 C5 121.0(5) . .
O4 C6 C5 118.0(5) . .
O3 C6 Pb1 65.5(3) . 1_455
O4 C6 Pb1 55.4(3) . 1_455
C5 C6 Pb1 171.0(3) . 1_455
C8 C7 C5 111.3(5) . .
C8 C7 H7A 109.4 . .
C5 C7 H7A 109.4 . .
C8 C7 H7B 109.4 . .
C5 C7 H7B 109.4 . .
H7A C7 H7B 108.0 . .
C7 C8 C2 111.6(5) . .
C7 C8 H8A 109.3 . .
C2 C8 H8A 109.3 . .
C7 C8 H8B 109.3 . .
C2 C8 H8B 109.3 . .
H8A C8 H8B 108.0 . .
N2 C9 C10 121.9(5) . .
N2 C9 H9 119.1 . .
C10 C9 H9 119.1 . .
C11 C10 C9 120.0(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 118.7(5) . .
C10 C11 H11 120.7 . .
C12 C11 H11 120.7 . .
C11 C12 C13 118.5(5) . .
C11 C12 C20 124.7(5) . .
C13 C12 C20 116.8(4) . .
N2 C13 C12 121.6(4) . .
N2 C13 C14 118.4(5) . .
C12 C13 C14 120.0(4) . .
N1 C14 C18 121.8(4) . .
N1 C14 C13 117.2(5) . .
C18 C14 C13 121.0(5) . .
N1 C15 C16 121.9(6) . .
N1 C15 H15 119.0 . .
C16 C15 H15 119.0 . .
C17 C16 C15 120.1(5) . .
C17 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C16 C17 C18 118.9(5) . .
C16 C17 H17 120.6 . .
C18 C17 H17 120.6 . .
C14 C18 C17 117.8(5) . .
C14 C18 C19 117.9(4) . .
C17 C18 C19 124.3(5) . .
N3 C19 C20 111.2(5) . .
N3 C19 C18 128.1(5) . .
C20 C19 C18 120.7(5) . .
C19 C20 N4 105.4(4) . .
C19 C20 C12 123.6(5) . .
N4 C20 C12 131.0(5) . .
N3 C21 N4 112.6(5) . .
N3 C21 C22 123.7(5) . .
N4 C21 C22 123.6(5) . .
C27 C22 C23 119.1(5) . .
C27 C22 C21 121.3(5) . .
C23 C22 C21 119.5(5) . .
C24 C23 C22 121.4(6) . .
C24 C23 H23 119.3 . .
C22 C23 H23 119.3 . .
C25 C24 C23 118.6(6) . .
C25 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
C24 C25 C26 121.9(5) . .
C24 C25 H25 119.0 . .
C26 C25 H25 119.0 . .
C25 C26 C27 118.6(6) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
C22 C27 C26 120.4(6) . .
C22 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C15 N1 C14 119.4(5) . .
C15 N1 Pb1 118.7(4) . .
C14 N1 Pb1 120.8(3) . .
C9 N2 C13 119.3(5) . .
C9 N2 Pb1 120.0(3) . .
C13 N2 Pb1 120.3(3) . .
C21 N3 C19 104.2(4) . .
C21 N4 C20 106.7(4) . .
C21 N4 H4 126.7 . .
C20 N4 H4 126.7 . .
C1 O1 Pb1 95.7(3) . .
C1 O2 Pb1 90.1(3) . .
C6 O3 Pb1 88.7(3) . 1_455
C6 O4 Pb1 98.6(3) . 1_455
O4 Pb1 O1 83.85(16) 1_655 .
O4 Pb1 O2 82.86(17) 1_655 .
O1 Pb1 O2 51.13(14) . .
O4 Pb1 O3 51.77(12) 1_655 1_655
O1 Pb1 O3 119.48(16) . 1_655
O2 Pb1 O3 81.01(14) . 1_655
O4 Pb1 N1 81.58(16) 1_655 .
O1 Pb1 N1 137.75(15) . .
O2 Pb1 N1 160.54(17) . .
O3 Pb1 N1 80.20(14) 1_655 .
O4 Pb1 N2 81.17(14) 1_655 .
O1 Pb1 N2 76.58(14) . .
O2 Pb1 N2 126.56(14) . .
O3 Pb1 N2 123.79(13) 1_655 .
N1 Pb1 N2 62.11(14) . .
O4 Pb1 C6 25.95(13) 1_655 1_655
O1 Pb1 C6 101.91(17) . 1_655
O2 Pb1 C6 80.35(16) . 1_655
O3 Pb1 C6 25.83(14) 1_655 1_655
N1 Pb1 C6 80.54(15) . 1_655
N2 Pb1 C6 103.36(15) . 1_655
O4 Pb1 C1 84.76(15) 1_655 .
O1 Pb1 C1 25.48(15) . .
O2 Pb1 C1 25.82(15) . .
O3 Pb1 C1 102.22(15) 1_655 .
N1 Pb1 C1 160.33(17) . .
N2 Pb1 C1 101.89(15) . .
C6 Pb1 C1 93.22(15) 1_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.240(7) .
C1 O2 1.249(7) .
C1 C2 1.520(7) .
C1 Pb1 2.867(5) .
C2 C3 1.518(7) .
C2 C8 1.539(8) .
C2 H2 0.9800 .
C3 C4 1.538(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.522(8) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.530(7) .
C5 C7 1.536(8) .
C5 H5 0.9800 .
C6 O3 1.248(7) .
C6 O4 1.267(6) .
C6 Pb1 2.864(5) 1_455
C7 C8 1.532(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.333(6) .
C9 C10 1.412(8) .
C9 H9 0.9300 .
C10 C11 1.365(7) .
C10 H10 0.9300 .
C11 C12 1.403(7) .
C11 H11 0.9300 .
C12 C13 1.423(7) .
C12 C20 1.427(7) .
C13 N2 1.346(7) .
C13 C14 1.457(6) .
C14 N1 1.347(7) .
C14 C18 1.409(7) .
C15 N1 1.328(7) .
C15 C16 1.392(9) .
C15 H15 0.9300 .
C16 C17 1.363(8) .
C16 H16 0.9300 .
C17 C18 1.410(7) .
C17 H17 0.9300 .
C18 C19 1.434(8) .
C19 N3 1.370(7) .
C19 C20 1.370(7) .
C20 N4 1.375(7) .
C21 N3 1.324(7) .
C21 N4 1.356(6) .
C21 C22 1.485(7) .
C22 C27 1.381(8) .
C22 C23 1.385(7) .
C23 C24 1.379(8) .
C23 H23 0.9300 .
C24 C25 1.371(10) .
C24 H24 0.9300 .
C25 C26 1.383(10) .
C25 H25 0.9300 .
C26 C27 1.396(8) .
C26 H26 0.9300 .
C27 H27 0.9300 .
N1 Pb1 2.630(5) .
N2 Pb1 2.633(5) .
N4 H4 0.8600 .
O1 Pb1 2.466(4) .
O2 Pb1 2.579(4) .
O3 Pb1 2.606(4) 1_455
O4 Pb1 2.385(4) 1_455
Pb1 O4 2.385(4) 1_655
Pb1 O3 2.606(4) 1_655
Pb1 C6 2.864(5) 1_655
