#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:05:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179556 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502593.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_4502593
loop_
_publ_author_name
'Wang, Xiu-Li'
'Chen, Yong-Qiang'
'Gao, Qiang'
'Lin, Hong-Yan'
'Liu, Guo-Cheng'
'Zhang, Jin-Xia'
'Tian, Ai-Xiang'
_publ_section_title
;
 Coordination Behavior of 5,6-Substituted 1,10-Phenanthroline Derivatives
 and Structural Diversities by Coligands in the Construction of Lead(II)
 Complexes
;
_journal_issue                   5
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2174
_journal_paper_doi               10.1021/cg901431r
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C26 H15 N5 O4 Pb'
_chemical_formula_weight         668.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.2410(10)
_cell_length_b                   15.0400(10)
_cell_length_c                   19.7935(13)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.96
_cell_volume                     4294.3(5)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10747
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    7.906
_exptl_absorpt_correction_T_max  0.261
_exptl_absorpt_correction_T_min  0.130
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0279P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0526
_reflns_number_gt                3238
_reflns_number_total             3779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901431r_si_002.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4502593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pb1 Pb 0.416531(10) 0.108756(10) 0.303577(8) 0.02904(7) Uani 1 1 d .
O1 O 0.4242(2) 0.0722(2) 0.43215(16) 0.0442(8) Uani 1 1 d .
O2 O 0.29891(19) 0.1366(2) 0.36015(16) 0.0439(8) Uani 1 1 d .
O4 O 0.3996(2) -0.0886(2) 0.64563(17) 0.0469(8) Uani 1 1 d .
N1 N 0.3640(2) 0.2674(2) 0.24184(17) 0.0317(8) Uani 1 1 d .
N2 N 0.4892(2) 0.2580(2) 0.37643(17) 0.0297(7) Uani 1 1 d .
N3 N 0.3923(2) 0.58938(18) 0.26278(16) 0.0204(7) Uani 1 1 d .
N4 N 0.4870(2) 0.5870(2) 0.37553(18) 0.0339(8) Uani 1 1 d .
H4A H 0.5199 0.6050 0.4173 0.041 Uiso 1 1 d R
N5 N 0.4147(3) 0.9184(3) 0.3142(2) 0.0485(11) Uani 1 1 d .
C1 C 0.3055(3) 0.2719(3) 0.1757(2) 0.0396(11) Uani 1 1 d .
H1A H 0.2810 0.2190 0.1530 0.048 Uiso 1 1 calc R
C2 C 0.2787(3) 0.3507(3) 0.1383(2) 0.0422(11) Uani 1 1 d .
H2A H 0.2390 0.3501 0.0914 0.051 Uiso 1 1 calc R
C3 C 0.3114(3) 0.4292(3) 0.1714(2) 0.0394(11) Uani 1 1 d .
H3A H 0.2938 0.4831 0.1479 0.047 Uiso 1 1 calc R
C4 C 0.3717(3) 0.4268(3) 0.2413(2) 0.0284(9) Uani 1 1 d .
C5 C 0.4097(3) 0.5037(3) 0.2829(2) 0.0301(9) Uani 1 1 d .
C6 C 0.4689(3) 0.5012(3) 0.3511(2) 0.0302(9) Uani 1 1 d .
C7 C 0.4995(3) 0.4183(3) 0.3867(2) 0.0290(9) Uani 1 1 d .
C8 C 0.5624(3) 0.4094(3) 0.4559(2) 0.0379(11) Uani 1 1 d .
H8A H 0.5872 0.4596 0.4828 0.045 Uiso 1 1 calc R
C9 C 0.5867(3) 0.3269(3) 0.4835(2) 0.0397(10) Uani 1 1 d .
H9A H 0.6280 0.3199 0.5295 0.048 Uiso 1 1 calc R
C10 C 0.5492(3) 0.2530(3) 0.4422(2) 0.0381(10) Uani 1 1 d .
H10A H 0.5671 0.1969 0.4616 0.046 Uiso 1 1 calc R
C11 C 0.4642(3) 0.3398(3) 0.3479(2) 0.0266(9) Uani 1 1 d .
C12 C 0.3987(2) 0.3442(3) 0.2757(2) 0.0258(8) Uani 1 1 d .
C13 C 0.4400(3) 0.6367(3) 0.3218(2) 0.0344(10) Uani 1 1 d .
C14 C 0.4332(3) 0.7336(3) 0.3192(2) 0.0350(10) Uani 1 1 d .
C15 C 0.4773(3) 0.7851(3) 0.3780(2) 0.0414(11) Uani 1 1 d .
H15A H 0.5148 0.7588 0.4199 0.050 Uiso 1 1 calc R
C16 C 0.4652(3) 0.8762(3) 0.3739(3) 0.0448(12) Uani 1 1 d .
H16A H 0.4933 0.9099 0.4145 0.054 Uiso 1 1 calc R
C17 C 0.3729(4) 0.8664(3) 0.2581(3) 0.0506(13) Uani 1 1 d .
H17A H 0.3373 0.8942 0.2163 0.061 Uiso 1 1 calc R
C18 C 0.3785(3) 0.7757(3) 0.2574(2) 0.0439(11) Uani 1 1 d .
H18A H 0.3467 0.7433 0.2170 0.053 Uiso 1 1 calc R
C19 C 0.3431(3) 0.0999(3) 0.4189(2) 0.0321(10) Uani 1 1 d .
C20 C 0.2959(3) 0.0887(3) 0.4744(2) 0.0308(9) Uani 1 1 d .
C21 C 0.2201(3) 0.1413(3) 0.4727(2) 0.0368(10) Uani 1 1 d .
H21A H 0.1960 0.1815 0.4357 0.044 Uiso 1 1 calc R
C22 C 0.1810(3) 0.1335(3) 0.5259(2) 0.0417(11) Uani 1 1 d .
H22A H 0.1312 0.1696 0.5254 0.050 Uiso 1 1 calc R
C23 C 0.2146(3) 0.0728(3) 0.5800(2) 0.0346(10) Uani 1 1 d .
H23A H 0.1876 0.0683 0.6159 0.042 Uiso 1 1 calc R
C24 C 0.2888(3) 0.0179(3) 0.5816(2) 0.0278(9) Uani 1 1 d .
C25 C 0.3296(2) 0.0265(3) 0.5288(2) 0.0296(9) Uani 1 1 d .
H25A H 0.3796 -0.0093 0.5296 0.036 Uiso 1 1 calc R
C26 C 0.3264(3) -0.0471(3) 0.6420(2) 0.0302(9) Uani 1 1 d .
O3 O 0.28325(19) -0.05641(19) 0.68628(15) 0.0400(7) 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
O2 Pb1 O3 89.09(9) . 6
O2 Pb1 O1 52.17(9) . .
O3 Pb1 O1 125.34(9) 6 .
O2 Pb1 N1 84.32(10) . .
O3 Pb1 N1 80.46(9) 6 .
O1 Pb1 N1 123.58(10) . .
O2 Pb1 O4 133.19(10) . 5_656
O3 Pb1 O4 134.97(9) 6 5_656
O1 Pb1 O4 84.03(9) . 5_656
N1 Pb1 O4 113.27(9) . 5_656
O2 Pb1 N2 81.25(10) . .
O3 Pb1 N2 140.90(9) 6 .
O1 Pb1 N2 76.68(10) . .
N1 Pb1 N2 61.00(10) . .
O4 Pb1 N2 72.20(9) 5_656 .
O2 Pb1 C19 26.25(10) . .
O3 Pb1 C19 107.35(10) 6 .
O1 Pb1 C19 25.99(10) . .
N1 Pb1 C19 105.65(11) . .
O4 Pb1 C19 109.18(11) 5_656 .
N2 Pb1 C19 79.10(10) . .
O2 Pb1 N5 96.41(11) . 1_545
O3 Pb1 N5 75.31(10) 6 1_545
O1 Pb1 N5 73.29(11) . 1_545
N1 Pb1 N5 155.74(10) . 1_545
O4 Pb1 N5 83.85(10) 5_656 1_545
N2 Pb1 N5 143.18(10) . 1_545
C19 Pb1 N5 83.06(12) . 1_545
O2 Pb1 O4 130.76(9) . 6
O3 Pb1 O4 44.98(8) 6 6
O1 Pb1 O4 161.85(10) . 6
N1 Pb1 O4 73.09(9) . 6
O4 Pb1 O4 96.04(9) 5_656 6
N2 Pb1 O4 120.71(9) . 6
C19 Pb1 O4 152.32(10) . 6
N5 Pb1 O4 88.65(10) 1_545 6
O2 Pb1 Pb1 168.61(7) . 2_655
O3 Pb1 Pb1 88.46(6) 6 2_655
O1 Pb1 Pb1 136.71(7) . 2_655
N1 Pb1 Pb1 84.30(7) . 2_655
O4 Pb1 Pb1 53.16(7) 5_656 2_655
N2 Pb1 Pb1 93.71(7) . 2_655
C19 Pb1 Pb1 162.34(9) . 2_655
N5 Pb1 Pb1 93.73(8) 1_545 2_655
O4 Pb1 Pb1 44.18(6) 6 2_655
C19 O1 Pb1 89.8(2) . .
C19 O2 Pb1 95.5(2) . .
C26 O4 Pb1 151.6(3) . 5_656
C26 O4 Pb1 83.6(2) . 6_556
Pb1 O4 Pb1 82.66(8) 5_656 6_556
C1 N1 C12 118.4(3) . .
C1 N1 Pb1 120.1(3) . .
C12 N1 Pb1 121.4(2) . .
C10 N2 C11 118.2(3) . .
C10 N2 Pb1 120.5(3) . .
C11 N2 Pb1 121.2(2) . .
C13 N3 C5 104.3(3) . .
C13 N4 C6 104.8(4) . .
C13 N4 H4A 126.7 . .
C6 N4 H4A 128.5 . .
C16 N5 C17 116.0(4) . .
C16 N5 Pb1 121.3(3) . 1_565
C17 N5 Pb1 122.3(3) . 1_565
N1 C1 C2 123.9(4) . .
N1 C1 H1A 118.0 . .
C2 C1 H1A 118.0 . .
C3 C2 C1 118.9(4) . .
C3 C2 H2A 120.5 . .
C1 C2 H2A 120.5 . .
C4 C3 C2 118.5(4) . .
C4 C3 H3A 120.8 . .
C2 C3 H3A 120.8 . .
C3 C4 C5 124.4(4) . .
C3 C4 C12 119.9(4) . .
C5 C4 C12 115.7(3) . .
N3 C5 C6 108.8(3) . .
N3 C5 C4 126.8(4) . .
C6 C5 C4 124.4(4) . .
N4 C6 C5 108.5(3) . .
N4 C6 C7 130.3(4) . .
C5 C6 C7 121.1(4) . .
C6 C7 C11 116.9(4) . .
C6 C7 C8 125.0(4) . .
C11 C7 C8 118.1(4) . .
C9 C8 C7 119.4(4) . .
C9 C8 H8A 120.3 . .
C7 C8 H8A 120.3 . .
C8 C9 C10 119.2(4) . .
C8 C9 H9A 120.4 . .
C10 C9 H9A 120.4 . .
N2 C10 C9 123.6(4) . .
N2 C10 H10A 118.2 . .
C9 C10 H10A 118.2 . .
N2 C11 C7 121.6(4) . .
N2 C11 C12 117.5(3) . .
C7 C11 C12 120.9(3) . .
N1 C12 C4 120.3(3) . .
N1 C12 C11 118.7(3) . .
C4 C12 C11 120.9(3) . .
N3 C13 N4 113.6(4) . .
N3 C13 C14 118.6(4) . .
N4 C13 C14 127.8(4) . .
C18 C14 C15 118.4(4) . .
C18 C14 C13 120.1(4) . .
C15 C14 C13 121.4(4) . .
C16 C15 C14 119.2(4) . .
C16 C15 H15A 120.4 . .
C14 C15 H15A 120.4 . .
N5 C16 C15 123.2(4) . .
N5 C16 H16A 118.4 . .
C15 C16 H16A 118.4 . .
C18 C17 N5 125.2(5) . .
C18 C17 H17A 117.4 . .
N5 C17 H17A 117.4 . .
C17 C18 C14 117.9(4) . .
C17 C18 H18A 121.0 . .
C14 C18 H18A 121.0 . .
O1 C19 O2 122.2(4) . .
O1 C19 C20 118.9(4) . .
O2 C19 C20 118.8(4) . .
O1 C19 Pb1 64.3(2) . .
O2 C19 Pb1 58.3(2) . .
C20 C19 Pb1 173.5(3) . .
C21 C20 C25 119.8(4) . .
C21 C20 C19 120.5(4) . .
C25 C20 C19 119.7(4) . .
C22 C21 C20 119.7(4) . .
C22 C21 H21A 120.2 . .
C20 C21 H21A 120.2 . .
C21 C22 C23 120.7(4) . .
C21 C22 H22A 119.7 . .
C23 C22 H22A 119.7 . .
C24 C23 C22 120.5(4) . .
C24 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C23 C24 C25 119.2(4) . .
C23 C24 C26 120.1(4) . .
C25 C24 C26 120.7(3) . .
C24 C25 C20 120.2(4) . .
C24 C25 H25A 119.9 . .
C20 C25 H25A 119.9 . .
O3 C26 O4 123.8(4) . .
O3 C26 C24 118.2(4) . .
O4 C26 C24 118.0(4) . .
C26 O3 Pb1 102.5(2) . 6_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.437(3) .
Pb1 O3 2.663(3) 6
Pb1 O1 2.569(3) .
Pb1 N1 2.682(3) .
Pb1 O4 2.672(3) 5_656
Pb1 N2 2.705(3) .
Pb1 C19 2.852(4) .
Pb1 N5 2.872(4) 1_545
Pb1 O4 3.068(3) 6
Pb1 Pb1 3.8020(3) 2_655
O1 C19 1.250(5) .
O2 C19 1.267(5) .
O4 C26 1.259(4) .
O4 Pb1 2.672(3) 5_656
O4 Pb1 3.068(3) 6_556
N1 C1 1.327(5) .
N1 C12 1.355(5) .
N2 C10 1.330(5) .
N2 C11 1.355(5) .
N3 C13 1.361(5) .
N3 C5 1.349(5) .
N4 C13 1.308(5) .
N4 C6 1.374(5) .
N4 H4A 0.8600 .
N5 C16 1.344(6) .
N5 C17 1.339(6) .
N5 Pb1 2.872(4) 1_565
C1 C2 1.388(6) .
C1 H1A 0.9300 .
C2 C3 1.364(6) .
C2 H2A 0.9300 .
C3 C4 1.392(6) .
C3 H3A 0.9300 .
C4 C5 1.429(5) .
C4 C12 1.413(5) .
C5 C6 1.361(6) .
C6 C7 1.435(5) .
C7 C11 1.417(5) .
C7 C8 1.403(6) .
C8 C9 1.359(6) .
C8 H8A 0.9300 .
C9 C10 1.389(6) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.456(5) .
C13 C14 1.460(6) .
C14 C18 1.390(6) .
C14 C15 1.379(6) .
C15 C16 1.381(6) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.367(6) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.504(6) .
C20 C21 1.392(5) .
C20 C25 1.392(5) .
C21 C22 1.373(6) .
C21 H21A 0.9300 .
C22 C23 1.374(6) .
C22 H22A 0.9300 .
C23 C24 1.391(5) .
C23 H23A 0.9300 .
C24 C25 1.385(5) .
C24 C26 1.508(5) .
C25 H25A 0.9300 .
C26 O3 1.261(5) .
O3 Pb1 2.663(3) 6_556
