#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:34:44 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179668 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/21/4512138.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_4512138
loop_
_publ_author_name
'Kang, Yi-Fan'
'Liu, Jian-Qiang'
'Liu, Bo'
'Zhang, Wen-Tao'
'Liu, Qing'
'Liu, Ping'
'Wang, Yao-Yu'
_publ_section_title
;
 Series of Cd(II) and Pb(II) Coordination Polymers Based on a Multilinker
 (R,S-)2,2′-Bipyridine-3,3′-dicarboxylate-1,1′-dioxide
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5466
_journal_paper_doi               10.1021/cg5006192
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C35 H41 N6 O22 Pb2'
_chemical_formula_weight         1312.12
_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                 99.859(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   36.981(4)
_cell_length_b                   7.9533(10)
_cell_length_c                   14.8488(19)
_cell_measurement_reflns_used    5145
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.09
_cell_measurement_theta_min      2.62
_cell_volume                     4302.8(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0431
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10646
_diffrn_reflns_theta_full        25.30
_diffrn_reflns_theta_max         25.30
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    7.907
_exptl_absorpt_correction_T_max  0.3008
_exptl_absorpt_correction_T_min  0.1864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.025
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2532
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.600
_refine_diff_density_min         -1.398
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00185(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3910
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0317
_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)+(0.0551P)²+4.5109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0849
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                3492
_reflns_number_total             3910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512136--4512141.cif.
;
_cod_original_sg_symbol_H-M      'C2/c   '
_cod_database_code               4512138
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
O3 O 0.35231(10) 1.3377(5) 0.8930(2) 0.0357(9) Uani 1 1 d .
C11 C 0.33694(16) 1.2520(5) 0.8260(4) 0.0221(12) Uani 1 1 d .
O4 O 0.31611(9) 1.4864(4) 0.5925(3) 0.0359(9) Uani 1 1 d .
C12 C 0.28241(14) 1.4592(6) 0.5895(3) 0.0252(11) Uani 1 1 d .
Pb1 Pb 0.314058(5) 0.76466(2) 0.518468(12) 0.02110(12) Uani 1 1 d .
C1 C 0.39227(14) 1.1696(7) 0.6022(3) 0.0299(12) Uani 1 1 d .
H1 H 0.4043 1.1483 0.5533 0.036 Uiso 1 1 calc R
C2 C 0.41142(19) 1.2243(8) 0.6828(5) 0.0407(16) Uani 1 1 d .
H2 H 0.4366 1.2416 0.6887 0.049 Uiso 1 1 calc R
C3 C 0.39410(17) 1.2543(6) 0.7557(4) 0.0309(14) Uani 1 1 d .
H3 H 0.4076 1.2894 0.8112 0.037 Uiso 1 1 calc R
C4 C 0.35660(16) 1.2324(6) 0.7465(4) 0.0221(11) Uani 1 1 d .
C5 C 0.33754(12) 1.1823(6) 0.6615(3) 0.0180(9) Uani 1 1 d .
C6 C 0.29721(12) 1.1598(6) 0.6447(3) 0.0175(9) Uani 1 1 d .
C7 C 0.27132(14) 1.2881(6) 0.6201(3) 0.0218(11) Uani 1 1 d .
C8 C 0.23513(16) 1.2506(6) 0.6203(4) 0.0266(12) Uani 1 1 d .
H8 H 0.2174 1.3332 0.6041 0.032 Uiso 1 1 calc R
C9 C 0.22466(14) 1.0944(7) 0.6437(3) 0.0333(12) Uani 1 1 d .
H9 H 0.2003 1.0733 0.6477 0.040 Uiso 1 1 calc R
C10 C 0.25028(13) 0.9685(7) 0.6613(3) 0.0277(11) Uani 1 1 d .
H10 H 0.2432 0.8601 0.6740 0.033 Uiso 1 1 calc R
C13 C 0.40694(17) 0.7864(7) 0.5505(4) 0.0376(14) Uani 1 1 d .
H13 H 0.4004 0.8323 0.4924 0.045 Uiso 1 1 calc R
C14 C 0.4431(2) 0.7748(9) 0.5849(6) 0.054(2) Uani 1 1 d .
H14 H 0.4607 0.8118 0.5516 0.065 Uiso 0.50 1 calc PR
C15 C 0.4533(2) 0.7055(12) 0.6720(6) 0.071(2) Uani 1 1 d .
C16 C 0.42560(18) 0.6574(10) 0.7183(4) 0.0535(18) Uani 1 1 d .
H16 H 0.4312 0.6162 0.7777 0.064 Uiso 1 1 calc R
C17 C 0.39016(15) 0.6709(8) 0.6765(4) 0.0366(13) Uani 1 1 d .
H17 H 0.3719 0.6320 0.7073 0.044 Uiso 1 1 calc R
C18 C 0.4936(4) 0.655(2) 0.7075(9) 0.065(4) Uani 0.50 1 d PU
H18A H 0.4969 0.5430 0.6850 0.078 Uiso 0.50 1 calc PR
H18B H 0.5089 0.7298 0.6784 0.078 Uiso 0.50 1 calc PR
N1 N 0.35560(10) 1.1461(5) 0.5927(2) 0.0214(8) Uani 1 1 d .
N2 N 0.28591(10) 1.0037(5) 0.6600(2) 0.0205(8) Uani 1 1 d .
N3 N 0.38001(14) 0.7378(5) 0.5927(3) 0.0278(11) Uani 1 1 d .
O1 O 0.31089(9) 0.8814(4) 0.6766(2) 0.0268(8) Uani 1 1 d .
O2 O 0.33713(9) 1.0845(4) 0.5153(2) 0.0279(8) Uani 1 1 d .
O5 O 0.25763(10) 1.5593(5) 0.5614(3) 0.0389(9) Uani 1 1 d .
O6 O 0.30741(10) 1.1801(6) 0.8246(2) 0.0378(9) Uani 1 1 d .
O1W O 0.36387(11) 0.1357(6) 0.3527(3) 0.0477(11) Uani 1 1 d .
O2W O 0.40366(11) 0.4163(5) 0.4297(3) 0.0547(12) Uani 1 1 d .
O3W O 0.49197(18) 0.1969(8) 0.8379(4) 0.0783(17) Uani 1 1 d .
O5W O 0.55662(14) 0.9565(7) 0.5966(4) 0.0734(15) Uani 1 1 d .
O4W O 0.52485(13) 0.6404(7) 0.4960(3) 0.0771(16) Uani 1 1 d .
H2WA H 0.3924 0.3385 0.3951 0.116 Uiso 1 1 d R
H2WB H 0.3904 0.4987 0.4389 0.116 Uiso 1 1 d R
H1WA H 0.3474 0.1316 0.3046 0.116 Uiso 1 1 d R
H1WB H 0.3554 0.1140 0.4017 0.116 Uiso 1 1 d R
H5WB H 0.5761 0.9167 0.6295 0.116 Uiso 1 1 d R
H5WA H 0.5400 0.9001 0.5615 0.116 Uiso 1 1 d R
H3WA H 0.4928 0.0982 0.8635 0.116 Uiso 1 1 d R
H4WB H 0.5401 0.5731 0.5264 0.116 Uiso 1 1 d R
H4WA H 0.5292 0.6581 0.4425 0.116 Uiso 1 1 d R
H3WB H 0.4688 0.2076 0.8294 0.116 Uiso 1 1 d 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
C11 O3 Pb1 99.6(3) . 6_576
O6 C11 O3 123.0(5) . .
O6 C11 C4 119.2(5) . .
O3 C11 C4 117.8(5) . .
C12 O4 Pb1 100.6(3) . 1_565
O5 C12 O4 125.2(5) . .
O5 C12 C7 117.3(4) . .
O4 C12 C7 117.5(4) . .
O4 Pb1 N3 76.96(12) 1_545 .
O4 Pb1 O1 85.36(12) 1_545 .
N3 Pb1 O1 79.66(14) . .
O4 Pb1 O3 93.32(12) 1_545 6_575
N3 Pb1 O3 71.76(14) . 6_575
O1 Pb1 O3 150.90(11) . 6_575
O4 Pb1 O2 150.69(11) 1_545 .
N3 Pb1 O2 78.49(11) . .
O1 Pb1 O2 74.68(10) . .
O3 Pb1 O2 93.97(11) 6_575 .
N1 C1 C2 120.0(5) . .
N1 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C1 C2 C3 120.7(6) . .
C1 C2 H2 119.7 . .
C3 C2 H2 119.7 . .
C2 C3 C4 119.8(6) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 118.0(5) . .
C3 C4 C11 121.6(5) . .
C5 C4 C11 120.3(5) . .
N1 C5 C4 120.6(4) . .
N1 C5 C6 117.6(4) . .
C4 C5 C6 121.7(4) . .
N2 C6 C7 119.9(4) . .
N2 C6 C5 114.6(4) . .
C7 C6 C5 125.4(4) . .
C8 C7 C6 117.6(5) . .
C8 C7 C12 120.7(5) . .
C6 C7 C12 121.6(5) . .
C9 C8 C7 121.2(5) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 119.8(5) . .
C8 C9 H9 120.1 . .
C10 C9 H9 120.1 . .
N2 C10 C9 119.3(5) . .
N2 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
N3 C13 C14 125.3(6) . .
N3 C13 H13 117.3 . .
C14 C13 H13 117.3 . .
C13 C14 C15 117.9(7) . .
C13 C14 H14 121.0 . .
C15 C14 H14 121.0 . .
C16 C15 C14 117.8(7) . .
C16 C15 C18 120.8(8) . .
C14 C15 C18 120.5(8) . .
C17 C16 C15 119.4(6) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
N3 C17 C16 123.3(6) . .
N3 C17 H17 118.3 . .
C16 C17 H17 118.3 . .
C18 C18 C15 121.0(17) 2_656 .
C18 C18 H18A 107.1 2_656 .
C15 C18 H18A 107.1 . .
C18 C18 H18B 107.1 2_656 .
C15 C18 H18B 107.1 . .
H18A C18 H18B 106.8 . .
O2 N1 C5 119.3(4) . .
O2 N1 C1 120.0(4) . .
C5 N1 C1 120.8(4) . .
O1 N2 C6 118.7(4) . .
O1 N2 C10 119.5(4) . .
C6 N2 C10 121.8(4) . .
C13 N3 C17 116.1(5) . .
C13 N3 Pb1 121.4(4) . .
C17 N3 Pb1 122.4(4) . .
N2 O1 Pb1 103.6(2) . .
N1 O2 Pb1 116.9(2) . .
H1WA O1W H1WB 112.9 . .
H2WA O2W H2WB 114.7 . .
H3WA O3W H3WB 96.5 . .
H5WB O5W H5WA 126.6 . .
H4WB O4W H4WA 112.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O3 C11 1.259(6) .
O3 Pb1 2.652(3) 6_576
C11 O6 1.230(7) .
C11 C4 1.497(8) .
O4 C12 1.258(6) .
O4 Pb1 2.466(3) 1_565
C12 O5 1.232(6) .
C12 C7 1.514(7) .
Pb1 O4 2.466(3) 1_545
Pb1 N3 2.508(5) .
Pb1 O1 2.546(3) .
Pb1 O3 2.652(3) 6_575
Pb1 O2 2.686(3) .
C1 N1 1.352(6) .
C1 C2 1.354(9) .
C1 H1 0.9300 .
C2 C3 1.369(9) .
C2 H2 0.9300 .
C3 C4 1.381(8) .
C3 H3 0.9300 .
C4 C5 1.393(7) .
C5 N1 1.345(6) .
C5 C6 1.480(6) .
C6 N2 1.342(6) .
C6 C7 1.404(7) .
C7 C8 1.372(8) .
C8 C9 1.364(7) .
C8 H8 0.9300 .
C9 C10 1.372(7) .
C9 H9 0.9300 .
C10 N2 1.350(6) .
C10 H10 0.9300 .
C13 N3 1.322(8) .
C13 C14 1.351(10) .
C13 H13 0.9300 .
C14 C15 1.397(11) .
C14 H14 0.9300 .
C15 C16 1.381(10) .
C15 C18 1.546(16) .
C16 C17 1.355(8) .
C16 H16 0.9300 .
C17 N3 1.346(7) .
C17 H17 0.9300 .
C18 C18 1.27(3) 2_656
C18 H18A 0.9700 .
C18 H18B 0.9700 .
N1 O2 1.327(5) .
N2 O1 1.335(5) .
O1W H1WA 0.8560 .
O1W H1WB 0.8588 .
O2W H2WA 0.8649 .
O2W H2WB 0.8430 .
O3W H3WA 0.8702 .
O3W H3WB 0.8484 .
O5W H5WB 0.8597 .
O5W H5WA 0.8606 .
O4W H4WB 0.8498 .
O4W H4WA 0.8499 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Pb1 O3 C11 O6 14.6(6) 6_576 .
Pb1 O3 C11 C4 -162.8(3) 6_576 .
Pb1 O4 C12 O5 -4.4(6) 1_565 .
Pb1 O4 C12 C7 173.6(4) 1_565 .
N1 C1 C2 C3 0.8(9) . .
C1 C2 C3 C4 -1.4(9) . .
C2 C3 C4 C5 -1.0(7) . .
C2 C3 C4 C11 175.6(5) . .
O6 C11 C4 C3 -155.9(5) . .
O3 C11 C4 C3 21.7(7) . .
O6 C11 C4 C5 20.7(7) . .
O3 C11 C4 C5 -161.7(4) . .
C3 C4 C5 N1 4.2(7) . .
C11 C4 C5 N1 -172.5(4) . .
C3 C4 C5 C6 -178.4(4) . .
C11 C4 C5 C6 4.9(7) . .
N1 C5 C6 N2 86.2(5) . .
C4 C5 C6 N2 -91.2(5) . .
N1 C5 C6 C7 -97.5(6) . .
C4 C5 C6 C7 85.1(6) . .
N2 C6 C7 C8 5.5(7) . .
C5 C6 C7 C8 -170.6(5) . .
N2 C6 C7 C12 -171.3(4) . .
C5 C6 C7 C12 12.6(7) . .
O5 C12 C7 C8 -3.0(7) . .
O4 C12 C7 C8 178.8(5) . .
O5 C12 C7 C6 173.7(5) . .
O4 C12 C7 C6 -4.5(7) . .
C6 C7 C8 C9 0.1(8) . .
C12 C7 C8 C9 177.0(5) . .
C7 C8 C9 C10 -4.6(8) . .
C8 C9 C10 N2 3.6(8) . .
N3 C13 C14 C15 0.2(11) . .
C13 C14 C15 C16 -1.7(12) . .
C13 C14 C15 C18 167.6(10) . .
C14 C15 C16 C17 3.3(13) . .
C18 C15 C16 C17 -166.0(9) . .
C15 C16 C17 N3 -3.7(11) . .
C16 C15 C18 C18 -38.7(13) . 2_656
C14 C15 C18 C18 152.3(8) . 2_656
C4 C5 N1 O2 174.0(4) . .
C6 C5 N1 O2 -3.4(6) . .
C4 C5 N1 C1 -5.0(7) . .
C6 C5 N1 C1 177.5(4) . .
C2 C1 N1 O2 -176.6(5) . .
C2 C1 N1 C5 2.5(8) . .
C7 C6 N2 O1 175.0(4) . .
C5 C6 N2 O1 -8.5(5) . .
C7 C6 N2 C10 -6.7(6) . .
C5 C6 N2 C10 169.8(4) . .
C9 C10 N2 O1 -179.6(4) . .
C9 C10 N2 C6 2.1(7) . .
C14 C13 N3 C17 -0.4(9) . .
C14 C13 N3 Pb1 -179.2(5) . .
C16 C17 N3 C13 2.1(9) . .
C16 C17 N3 Pb1 -179.1(5) . .
O4 Pb1 N3 C13 138.6(4) 1_545 .
O1 Pb1 N3 C13 -133.9(4) . .
O3 Pb1 N3 C13 40.6(4) 6_575 .
O2 Pb1 N3 C13 -57.6(4) . .
O4 Pb1 N3 C17 -40.2(4) 1_545 .
O1 Pb1 N3 C17 47.4(4) . .
O3 Pb1 N3 C17 -138.2(4) 6_575 .
O2 Pb1 N3 C17 123.7(4) . .
C6 N2 O1 Pb1 -90.3(4) . .
C10 N2 O1 Pb1 91.4(4) . .
O4 Pb1 O1 N2 -138.2(3) 1_545 .
N3 Pb1 O1 N2 144.2(3) . .
O3 Pb1 O1 N2 133.3(3) 6_575 .
O2 Pb1 O1 N2 63.4(2) . .
C5 N1 O2 Pb1 -72.6(4) . .
C1 N1 O2 Pb1 106.4(4) . .
O4 Pb1 O2 N1 -15.1(4) 1_545 .
N3 Pb1 O2 N1 -48.7(3) . .
O1 Pb1 O2 N1 33.6(3) . .
O3 Pb1 O2 N1 -119.1(3) 6_575 .
