#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:05:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179556 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/25/4502592.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_4502592
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 O6 Pb'
_chemical_formula_weight         700.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 117.958(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2350(12)
_cell_length_b                   13.7970(16)
_cell_length_c                   19.4061(17)
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      1.89
_cell_volume                     2420.6(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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11990
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    7.023
_exptl_absorpt_correction_T_max  0.374
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         4253
_refine_ls_number_restraints     445
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.039
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0585P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1060
_refine_ls_wR_factor_ref         0.1164
_reflns_number_gt                2677
_reflns_number_total             4253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901431r_si_002.cif
_cod_data_source_block           compound6
_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      'P 21/c'
_cod_database_code               4502592
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.60597(4) -0.39514(3) 0.106931(19) 0.06025(16) Uani 1 1 d .
O1 O 0.5798(10) -0.2233(5) 0.1121(4) 0.115(3) Uani 1 1 d .
O2 O 0.4949(9) -0.2656(5) -0.0088(4) 0.096(2) Uani 1 1 d .
O3 O 0.3701(7) -0.4912(6) 0.0154(4) 0.093(2) Uani 1 1 d .
O4 O 0.3697(6) -0.3931(4) 0.1031(4) 0.0653(16) Uani 1 1 d .
O1W O 0.899(2) -0.2884(13) 0.6025(13) 0.308(9) Uiso 1 1 d .
O2W O 0.673(2) 0.0393(17) 0.2654(12) 0.331(10) Uiso 1 1 d .
N1 N 0.6868(8) -0.3514(6) 0.2553(4) 0.061(2) Uani 1 1 d .
N2 N 0.6294(8) -0.5392(6) 0.2051(5) 0.072(2) Uani 1 1 d .
N4 N 0.8498(8) -0.4764(9) 0.5218(5) 0.092(3) Uani 1 1 d .
H4A H 0.8766 -0.4278 0.5533 0.110 Uiso 1 1 calc R
N3 N 0.8047(9) -0.6336(8) 0.4780(6) 0.093(3) Uani 1 1 d .
N5 N 0.9749(16) -0.6628(14) 0.7638(8) 0.184(7) Uani 1 1 d .
C1 C 0.7165(11) -0.2596(9) 0.2797(6) 0.083(2) Uani 1 1 d U
H1A H 0.7025 -0.2115 0.2433 0.100 Uiso 1 1 calc R
C2 C 0.7669(12) -0.2329(9) 0.3564(6) 0.092(2) Uani 1 1 d U
H2A H 0.7805 -0.1678 0.3703 0.110 Uiso 1 1 calc R
C3 C 0.7961(11) -0.3006(9) 0.4107(6) 0.086(2) Uani 1 1 d U
H3A H 0.8333 -0.2828 0.4628 0.103 Uiso 1 1 calc R
C4 C 0.7709(11) -0.3990(9) 0.3896(6) 0.0800(19) Uani 1 1 d U
C5 C 0.7954(11) -0.4779(10) 0.4410(6) 0.0826(19) Uani 1 1 d U
C6 C 0.7702(11) -0.5705(9) 0.4157(6) 0.0827(19) Uani 1 1 d U
C7 C 0.7108(11) -0.6014(9) 0.3368(6) 0.0807(19) Uani 1 1 d U
C8 C 0.6722(11) -0.6951(9) 0.3058(6) 0.088(2) Uani 1 1 d U
H8A H 0.6851 -0.7475 0.3385 0.105 Uiso 1 1 calc R
C9 C 0.6171(12) -0.7089(9) 0.2292(7) 0.093(2) Uani 1 1 d U
H9A H 0.5916 -0.7713 0.2091 0.111 Uiso 1 1 calc R
C10 C 0.5970(12) -0.6326(9) 0.1791(7) 0.086(2) Uani 1 1 d U
H10A H 0.5604 -0.6452 0.1262 0.103 Uiso 1 1 calc R
C11 C 0.6852(11) -0.5223(9) 0.2834(6) 0.0759(18) Uani 1 1 d U
C12 C 0.7152(11) -0.4238(8) 0.3103(6) 0.0747(18) Uani 1 1 d U
C13 C 0.8490(14) -0.5695(12) 0.5369(8) 0.100(2) Uani 1 1 d U
C14 C 0.8963(15) -0.6053(13) 0.6184(9) 0.122(3) Uani 1 1 d U
C15 C 0.8854(14) -0.7065(13) 0.6304(8) 0.139(3) Uani 1 1 d DU
H15A H 0.8521 -0.7545 0.5923 0.167 Uiso 1 1 calc R
C16 C 0.9340(18) -0.7197(15) 0.7099(9) 0.150(4) Uani 1 1 d DU
H16A H 0.9353 -0.7841 0.7243 0.181 Uiso 1 1 calc R
C17 C 0.9844(18) -0.5667(14) 0.7568(11) 0.144(4) Uani 1 1 d U
H17A H 1.0175 -0.5242 0.7988 0.172 Uiso 1 1 calc R
C18 C 0.9368(13) -0.5347(13) 0.6752(8) 0.129(3) Uani 1 1 d U
H18A H 0.9345 -0.4694 0.6628 0.155 Uiso 1 1 calc R
C19 C 0.5306(11) -0.2020(7) 0.0400(6) 0.070(2) Uani 1 1 d U
C20 C 0.5166(10) -0.0977(7) 0.0199(5) 0.061(2) Uani 1 1 d U
C21 C 0.5464(10) -0.0257(7) 0.0767(5) 0.059(2) Uani 1 1 d U
H21A H 0.5758 -0.0436 0.1281 0.089 Uiso 1 1 calc R
C22 C 0.4673(10) -0.0683(7) -0.0575(5) 0.063(2) Uani 1 1 d U
H22A H 0.4436 -0.1149 -0.0962 0.095 Uiso 1 1 calc R
C23 C 0.3043(10) -0.4516(7) 0.0477(5) 0.059(2) Uani 1 1 d U
C24 C 0.1484(9) -0.4757(6) 0.0237(5) 0.0557(19) Uani 1 1 d U
C25 C 0.0639(10) -0.4231(6) 0.0500(5) 0.065(2) Uani 1 1 d U
H25A H 0.1066 -0.3714 0.0840 0.097 Uiso 1 1 calc R
C26 C 0.0804(9) -0.5535(7) -0.0264(5) 0.061(2) Uani 1 1 d U
H26A H 0.1347 -0.5903 -0.0441 0.092 Uiso 1 1 calc R
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
O4 Pb1 O1 81.8(3) . .
O4 Pb1 O3 51.67(19) . .
O1 Pb1 O3 116.7(3) . .
O4 Pb1 N1 80.1(2) . .
O1 Pb1 N1 73.4(2) . .
O3 Pb1 N1 125.0(2) . .
O4 Pb1 O2 86.5(2) . .
O1 Pb1 O2 50.3(2) . .
O3 Pb1 O2 82.7(3) . .
N1 Pb1 O2 123.4(2) . .
O4 Pb1 N2 77.5(2) . .
O1 Pb1 N2 132.7(2) . .
O3 Pb1 N2 81.5(2) . .
N1 Pb1 N2 61.5(2) . .
O2 Pb1 N2 162.4(2) . .
O4 Pb1 C23 25.9(2) . .
O1 Pb1 C23 99.6(3) . .
O3 Pb1 C23 25.8(2) . .
N1 Pb1 C23 103.1(2) . .
O2 Pb1 C23 83.7(3) . .
N2 Pb1 C23 78.7(2) . .
O4 Pb1 C19 85.5(2) . .
O1 Pb1 C19 25.7(2) . .
O3 Pb1 C19 101.3(3) . .
N1 Pb1 C19 99.1(3) . .
O2 Pb1 C19 24.7(2) . .
N2 Pb1 C19 155.9(3) . .
C23 Pb1 C19 93.4(3) . .
O4 Pb1 O3 116.54(18) . 3_645
O1 Pb1 O3 127.9(2) . 3_645
O3 Pb1 O3 65.1(2) . 3_645
N1 Pb1 O3 152.7(2) . 3_645
O2 Pb1 O3 80.9(2) . 3_645
N2 Pb1 O3 99.4(2) . 3_645
C23 Pb1 O3 90.7(2) . 3_645
C19 Pb1 O3 103.5(3) . 3_645
C19 O1 Pb1 100.1(6) . .
C19 O2 Pb1 88.5(6) . .
C23 O3 Pb1 88.9(5) . .
C23 O3 Pb1 155.5(6) . 3_645
Pb1 O3 Pb1 114.9(2) . 3_645
C23 O4 Pb1 98.3(5) . .
C1 N1 C12 118.6(8) . .
C1 N1 Pb1 120.1(6) . .
C12 N1 Pb1 120.9(6) . .
C11 N2 C10 118.2(9) . .
C11 N2 Pb1 120.8(7) . .
C10 N2 Pb1 120.7(6) . .
C13 N4 C5 101.2(11) . .
C13 N4 H4A 129.4 . .
C5 N4 H4A 129.4 . .
C13 N3 C6 100.0(11) . .
C16 N5 C17 124.3(19) . .
N1 C1 C2 122.9(11) . .
N1 C1 H1A 118.5 . .
C2 C1 H1A 118.5 . .
C3 C2 C1 119.9(12) . .
C3 C2 H2A 120.0 . .
C1 C2 H2A 120.0 . .
C2 C3 C4 120.2(11) . .
C2 C3 H3A 119.9 . .
C4 C3 H3A 119.9 . .
C3 C4 C12 118.4(10) . .
C3 C4 C5 126.1(10) . .
C12 C4 C5 115.5(11) . .
C6 C5 N4 109.2(11) . .
C6 C5 C4 122.1(11) . .
N4 C5 C4 128.6(12) . .
C5 C6 N3 110.4(11) . .
C5 C6 C7 125.9(11) . .
N3 C6 C7 123.6(12) . .
C8 C7 C6 129.1(11) . .
C8 C7 C11 118.0(10) . .
C6 C7 C11 112.9(11) . .
C9 C8 C7 119.8(11) . .
C9 C8 H8A 120.1 . .
C7 C8 H8A 120.1 . .
C8 C9 C10 121.4(12) . .
C8 C9 H9A 119.3 . .
C10 C9 H9A 119.3 . .
N2 C10 C9 122.0(11) . .
N2 C10 H10A 119.0 . .
C9 C10 H10A 119.0 . .
N2 C11 C12 118.2(10) . .
N2 C11 C7 120.6(11) . .
C12 C11 C7 121.2(10) . .
N1 C12 C4 119.8(10) . .
N1 C12 C11 117.9(9) . .
C4 C12 C11 122.3(10) . .
N4 C13 N3 119.1(11) . .
N4 C13 C14 121.4(15) . .
N3 C13 C14 119.5(15) . .
C18 C14 C15 125.2(15) . .
C18 C14 C13 115.9(16) . .
C15 C14 C13 118.8(16) . .
C14 C15 C16 107.1(17) . .
C14 C15 H15A 126.4 . .
C16 C15 H15A 126.5 . .
N5 C16 C15 132(2) . .
N5 C16 H16A 114.0 . .
C15 C16 H16A 114.0 . .
N5 C17 C18 113.4(18) . .
N5 C17 H17A 123.3 . .
C18 C17 H17A 123.3 . .
C14 C18 C17 117.8(17) . .
C14 C18 H18A 121.1 . .
C17 C18 H18A 121.1 . .
O2 C19 O1 120.4(10) . .
O2 C19 C20 122.7(9) . .
O1 C19 C20 116.8(9) . .
O2 C19 Pb1 66.8(6) . .
O1 C19 Pb1 54.2(5) . .
C20 C19 Pb1 169.1(7) . .
C22 C20 C21 118.2(9) . .
C22 C20 C19 120.4(9) . .
C21 C20 C19 121.4(8) . .
C22 C21 C20 120.7(8) 3_655 .
C22 C21 H21A 119.7 3_655 .
C20 C21 H21A 119.7 . .
C21 C22 C20 121.1(9) 3_655 .
C21 C22 H22A 119.4 3_655 .
C20 C22 H22A 119.4 . .
O3 C23 O4 121.1(8) . .
O3 C23 C24 120.3(8) . .
O4 C23 C24 118.5(8) . .
O3 C23 Pb1 65.3(5) . .
O4 C23 Pb1 55.8(4) . .
C24 C23 Pb1 174.3(6) . .
C25 C24 C26 117.5(8) . .
C25 C24 C23 122.1(8) . .
C26 C24 C23 120.4(8) . .
C26 C25 C24 120.9(8) 3_545 .
C26 C25 H25A 119.6 3_545 .
C24 C25 H25A 119.6 . .
C25 C26 C24 121.6(8) 3_545 .
C25 C26 H26A 119.2 3_545 .
C24 C26 H26A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O4 2.384(6) .
Pb1 O1 2.393(7) .
Pb1 O3 2.592(6) .
Pb1 N1 2.666(7) .
Pb1 O2 2.671(7) .
Pb1 N2 2.685(8) .
Pb1 C23 2.852(9) .
Pb1 C19 2.906(10) .
Pb1 O3 2.949(6) 3_645
O1 C19 1.280(11) .
O2 C19 1.215(11) .
O3 C23 1.241(9) .
O3 Pb1 2.949(6) 3_645
O4 C23 1.258(10) .
N1 C1 1.336(13) .
N1 C12 1.389(12) .
N2 C11 1.369(12) .
N2 C10 1.367(13) .
N4 C13 1.318(15) .
N4 C5 1.398(12) .
N4 H4A 0.8600 .
N3 C13 1.345(16) .
N3 C6 1.394(12) .
N5 C16 1.22(2) .
N5 C17 1.34(2) .
C1 C2 1.377(14) .
C1 H1A 0.9300 .
C2 C3 1.333(14) .
C2 H2A 0.9300 .
C3 C4 1.406(14) .
C3 H3A 0.9300 .
C4 C12 1.410(14) .
C4 C5 1.416(15) .
C5 C6 1.349(15) .
C6 C7 1.424(14) .
C7 C8 1.403(14) .
C7 C11 1.442(14) .
C8 C9 1.332(14) .
C8 H8A 0.9300 .
C9 C10 1.381(14) .
C9 H9A 0.9300 .
C10 H10A 0.9300 .
C11 C12 1.437(14) .
C13 C14 1.503(18) .
C14 C18 1.380(19) .
C14 C15 1.429(19) .
C15 C16 1.393(9) .
C15 H15A 0.9300 .
C16 H16A 0.9300 .
C17 C18 1.490(19) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.481(12) .
C20 C22 1.401(12) .
C20 C21 1.408(12) .
C21 C22 1.338(12) 3_655
C21 H21A 0.9300 .
C22 C21 1.338(12) 3_655
C22 H22A 0.9300 .
C23 C24 1.476(11) .
C24 C25 1.396(11) .
C24 C26 1.395(11) .
C25 C26 1.364(12) 3_545
C25 H25A 0.9300 .
C26 C25 1.364(12) 3_545
C26 H26A 0.9300 .
