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#$Date: 2016-03-26 19:34:25 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180440 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/09/7210993.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_7210993
loop_
_publ_author_name
'Hu, Fei-Long'
'Mi, Yan'
'Gu, Yun-Qiong'
'Zhu, Li-Gang'
'Yang, Sheng-Lan'
'Wei, Han'
'Lang, Jian-Ping'
_publ_section_title
;
 Structure diversities of ten entangled coordination polymers assembled
 from reactions of Co(ii) or Ni(ii) salts with 5-(pyridin-4-yl)isophthalic
 acid in the absence or presence of auxiliary N-donor ligands
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9553
_journal_paper_doi               10.1039/c3ce41059e
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C26 H0 N0 O0 Pb'
_chemical_formula_weight         519.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                110.180(10)
_cell_angle_beta                 102.095(11)
_cell_angle_gamma                98.619(13)
_cell_formula_units_Z            2
_cell_length_a                   8.318(10)
_cell_length_b                   10.274(16)
_cell_length_c                   10.462(11)
_cell_measurement_temperature    293(2)
_cell_volume                     796.2(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4465
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    10.601
_exptl_crystal_density_diffrn    2.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             476
_refine_diff_density_max         2.161
_refine_diff_density_min         -2.344
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         2764
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0432
_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)+(0.0188P)²+16.5407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2528
_reflns_number_total             2764
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41059e.txt
_cod_data_source_block           1
_cod_database_code               7210993
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
Pb1 Pb 1.37978(5) 0.31576(4) 0.56213(4) 0.02648(15) Uani 1 1 d .
N1 N 1.0751(13) 0.1923(11) 0.3684(10) 0.041(3) Uani 1 1 d .
N2 N 1.2016(12) 0.3572(11) 0.7283(10) 0.039(3) Uani 1 1 d .
O1 O 0.3348(11) 0.0645(9) -0.4213(9) 0.045(2) Uani 1 1 d .
O2 O 0.5401(10) 0.2476(8) -0.2611(9) 0.039(2) Uani 1 1 d .
O3 O 0.3285(12) -0.4250(9) -0.4172(9) 0.046(2) Uani 1 1 d .
O4 O 0.5230(12) -0.4453(9) -0.2504(9) 0.047(2) Uani 1 1 d .
C1 C 1.0367(17) 0.3544(17) 0.6997(13) 0.054(4) Uani 1 1 d .
H1 H 0.9731 0.3111 0.6050 0.065 Uiso 1 1 calc R
C2 C 0.9520(16) 0.4107(18) 0.7991(14) 0.059(4) Uani 1 1 d .
H2 H 0.8381 0.4097 0.7698 0.071 Uiso 1 1 calc R
C3 C 1.0385(15) 0.4685(12) 0.9430(11) 0.031(3) Uani 1 1 d .
C4 C 1.2069(14) 0.4598(12) 0.9716(11) 0.028(2) Uani 1 1 d .
H4 H 1.2707 0.4926 1.0658 0.034 Uiso 1 1 calc R
C5 C 1.2838(17) 0.4044(14) 0.8658(13) 0.043(3) Uani 1 1 d .
H5 H 1.3963 0.4001 0.8917 0.052 Uiso 1 1 calc R
C6 C 1.019(2) 0.2697(16) 0.2996(16) 0.072(5) Uani 1 1 d .
H6 H 1.0604 0.3684 0.3420 0.086 Uiso 1 1 calc R
C7 C 0.902(2) 0.2113(15) 0.1678(15) 0.062(5) Uani 1 1 d .
H7 H 0.8647 0.2710 0.1248 0.074 Uiso 1 1 calc R
C8 C 0.8406(14) 0.0649(12) 0.0988(12) 0.030(2) Uani 1 1 d .
C9 C 0.8997(19) -0.0140(15) 0.1708(16) 0.059(4) Uani 1 1 d .
H9 H 0.8606 -0.1130 0.1316 0.071 Uiso 1 1 calc R
C10 C 1.019(2) 0.0537(15) 0.3038(14) 0.055(4) Uani 1 1 d .
H10 H 1.0616 -0.0030 0.3487 0.066 Uiso 1 1 calc R
C11 C 0.7103(14) -0.0011(11) -0.0431(11) 0.026(2) Uani 1 1 d .
C12 C 0.6492(14) 0.0827(12) -0.1130(12) 0.031(3) Uani 1 1 d .
H12 H 0.6935 0.1811 -0.0723 0.038 Uiso 1 1 calc R
C13 C 0.5238(14) 0.0229(12) -0.2420(12) 0.031(3) Uani 1 1 d .
C14 C 0.4543(14) -0.1245(12) -0.3016(11) 0.029(2) Uani 1 1 d .
H14 H 0.3662 -0.1650 -0.3853 0.035 Uiso 1 1 calc R
C15 C 0.5162(14) -0.2104(11) -0.2363(11) 0.027(2) Uani 1 1 d .
C16 C 0.6419(14) -0.1478(12) -0.1068(11) 0.030(2) Uani 1 1 d .
H16 H 0.6808 -0.2057 -0.0620 0.035 Uiso 1 1 calc R
C17 C 0.4610(15) 0.1173(12) -0.3134(12) 0.032(3) Uani 1 1 d .
C18 C 0.4485(16) -0.3722(12) -0.3057(12) 0.033(3) 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 O4 80.1(3) 1_656 1_666
O2 Pb1 N2 81.0(3) 1_656 .
O4 Pb1 N2 75.1(3) 1_666 .
O2 Pb1 O1 52.1(3) 1_656 1_656
O4 Pb1 O1 129.6(3) 1_666 1_656
N2 Pb1 O1 81.9(3) . 1_656
O2 Pb1 N1 132.4(3) 1_656 .
O4 Pb1 N1 136.5(3) 1_666 .
N2 Pb1 N1 82.0(3) . .
O1 Pb1 N1 81.7(3) 1_656 .
O2 Pb1 O3 129.5(3) 1_656 1_666
O4 Pb1 O3 50.3(3) 1_666 1_666
N2 Pb1 O3 78.3(3) . 1_666
O1 Pb1 O3 159.2(3) 1_656 1_666
N1 Pb1 O3 89.3(3) . 1_666
O2 Pb1 C17 26.1(3) 1_656 1_656
O4 Pb1 C17 105.2(3) 1_666 1_656
N2 Pb1 C17 81.2(3) . 1_656
O1 Pb1 C17 26.0(3) 1_656 1_656
N1 Pb1 C17 107.3(3) . 1_656
O3 Pb1 C17 151.5(3) 1_666 1_656
C10 N1 C6 116.9(11) . .
C10 N1 Pb1 122.2(9) . .
C6 N1 Pb1 115.1(9) . .
C5 N2 C1 115.2(11) . .
C5 N2 Pb1 116.1(8) . .
C1 N2 Pb1 128.2(8) . .
C17 O1 Pb1 87.6(7) . 1_454
C17 O2 Pb1 97.0(6) . 1_454
C18 O3 Pb1 87.5(7) . 1_444
C18 O4 Pb1 98.2(7) . 1_444
N2 C1 C2 125.6(11) . .
N2 C1 H1 117.2 . .
C2 C1 H1 117.2 . .
C1 C2 C3 119.6(12) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 114.0(11) . .
C2 C3 C3 124.1(14) . 2_767
C4 C3 C3 121.9(12) . 2_767
C5 C4 C3 123.0(10) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
N2 C5 C4 122.1(12) . .
N2 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
N1 C6 C7 123.1(13) . .
N1 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C6 C7 C8 120.7(12) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 115.7(11) . .
C9 C8 C11 122.6(11) . .
C7 C8 C11 121.7(10) . .
C8 C9 C10 120.0(13) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
N1 C10 C9 123.6(13) . .
N1 C10 H10 118.2 . .
C9 C10 H10 118.2 . .
C16 C11 C12 117.8(10) . .
C16 C11 C8 120.9(9) . .
C12 C11 C8 121.3(10) . .
C13 C12 C11 121.7(10) . .
C13 C12 H12 119.2 . .
C11 C12 H12 119.2 . .
C12 C13 C14 119.2(10) . .
C12 C13 C17 119.9(10) . .
C14 C13 C17 120.8(10) . .
C15 C14 C13 120.1(10) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 119.5(10) . .
C14 C15 C18 120.3(10) . .
C16 C15 C18 120.3(10) . .
C11 C16 C15 121.7(10) . .
C11 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
O1 C17 O2 123.2(10) . .
O1 C17 C13 119.3(10) . .
O2 C17 C13 117.5(10) . .
O1 C17 Pb1 66.3(6) . 1_454
O2 C17 Pb1 56.9(5) . 1_454
C13 C17 Pb1 173.6(8) . 1_454
O3 C18 O4 123.7(10) . .
O3 C18 C15 118.9(10) . .
O4 C18 C15 117.3(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O2 2.414(8) 1_656
Pb1 O4 2.473(9) 1_666
Pb1 N2 2.481(11) .
Pb1 O1 2.623(9) 1_656
Pb1 N1 2.693(10) .
Pb1 O3 2.703(9) 1_666
Pb1 C17 2.860(11) 1_656
N1 C10 1.306(17) .
N1 C6 1.316(18) .
N2 C5 1.334(15) .
N2 C1 1.335(16) .
O1 C17 1.257(14) .
O1 Pb1 2.623(9) 1_454
O2 C17 1.266(14) .
O2 Pb1 2.414(8) 1_454
O3 C18 1.250(14) .
O3 Pb1 2.703(9) 1_444
O4 C18 1.254(14) .
O4 Pb1 2.473(8) 1_444
C1 C2 1.388(18) .
C1 H1 0.9300 .
C2 C3 1.392(16) .
C2 H2 0.9300 .
C3 C4 1.392(16) .
C3 C3 1.47(2) 2_767
C4 C5 1.389(17) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.378(18) .
C6 H6 0.9300 .
C7 C8 1.383(17) .
C7 H7 0.9300 .
C8 C9 1.361(17) .
C8 C11 1.500(15) .
C9 C10 1.398(18) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C16 1.389(15) .
C11 C12 1.395(15) .
C12 C13 1.390(16) .
C12 H12 0.9300 .
C13 C14 1.397(15) .
C13 C17 1.503(15) .
C14 C15 1.385(15) .
C14 H14 0.9300 .
C15 C16 1.394(15) .
C15 C18 1.524(15) .
C16 H16 0.9300 .
C17 Pb1 2.860(11) 1_454
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
O2 Pb1 N1 C10 -35.1(13) 1_656 .
O4 Pb1 N1 C10 -163.6(10) 1_666 .
N2 Pb1 N1 C10 -105.1(11) . .
O1 Pb1 N1 C10 -22.2(11) 1_656 .
O3 Pb1 N1 C10 176.6(11) 1_666 .
C17 Pb1 N1 C10 -27.0(12) 1_656 .
O2 Pb1 N1 C6 172.5(11) 1_656 .
O4 Pb1 N1 C6 44.0(13) 1_666 .
N2 Pb1 N1 C6 102.5(12) . .
O1 Pb1 N1 C6 -174.6(12) 1_656 .
O3 Pb1 N1 C6 24.2(12) 1_666 .
C17 Pb1 N1 C6 -179.4(12) 1_656 .
O2 Pb1 N2 C5 34.4(9) 1_656 .
O4 Pb1 N2 C5 -47.6(9) 1_666 .
O1 Pb1 N2 C5 87.1(9) 1_656 .
N1 Pb1 N2 C5 169.8(10) . .
O3 Pb1 N2 C5 -99.3(9) 1_666 .
C17 Pb1 N2 C5 60.8(9) 1_656 .
O2 Pb1 N2 C1 -154.2(12) 1_656 .
O4 Pb1 N2 C1 123.8(12) 1_666 .
O1 Pb1 N2 C1 -101.5(12) 1_656 .
N1 Pb1 N2 C1 -18.8(12) . .
O3 Pb1 N2 C1 72.1(12) 1_666 .
C17 Pb1 N2 C1 -127.8(12) 1_656 .
C5 N2 C1 C2 8(2) . .
Pb1 N2 C1 C2 -163.7(13) . .
N2 C1 C2 C3 -4(3) . .
C1 C2 C3 C4 -1(2) . .
C1 C2 C3 C3 179.6(16) . 2_767
C2 C3 C4 C5 2.8(18) . .
C3 C3 C4 C5 -178.2(13) 2_767 .
C1 N2 C5 C4 -6.1(19) . .
Pb1 N2 C5 C4 166.4(10) . .
C3 C4 C5 N2 1(2) . .
C10 N1 C6 C7 2(3) . .
Pb1 N1 C6 C7 156.3(16) . .
N1 C6 C7 C8 -2(3) . .
C6 C7 C8 C9 1(2) . .
C6 C7 C8 C11 178.5(16) . .
C7 C8 C9 C10 -2(2) . .
C11 C8 C9 C10 -179.0(14) . .
C6 N1 C10 C9 -3(3) . .
Pb1 N1 C10 C9 -155.0(13) . .
C8 C9 C10 N1 3(3) . .
C9 C8 C11 C16 0.9(19) . .
C7 C8 C11 C16 -175.9(13) . .
C9 C8 C11 C12 178.6(13) . .
C7 C8 C11 C12 1.7(19) . .
C16 C11 C12 C13 0.2(17) . .
C8 C11 C12 C13 -177.5(11) . .
C11 C12 C13 C14 1.5(18) . .
C11 C12 C13 C17 179.7(11) . .
C12 C13 C14 C15 -3.3(18) . .
C17 C13 C14 C15 178.5(11) . .
C13 C14 C15 C16 3.5(17) . .
C13 C14 C15 C18 -176.1(11) . .
C12 C11 C16 C15 0.0(17) . .
C8 C11 C16 C15 177.7(11) . .
C14 C15 C16 C11 -1.8(17) . .
C18 C15 C16 C11 177.8(10) . .
Pb1 O1 C17 O2 3.0(12) 1_454 .
Pb1 O1 C17 C13 -176.6(10) 1_454 .
Pb1 O2 C17 O1 -3.2(14) 1_454 .
Pb1 O2 C17 C13 176.3(9) 1_454 .
C12 C13 C17 O1 -172.0(12) . .
C14 C13 C17 O1 6.1(18) . .
C12 C13 C17 O2 8.4(17) . .
C14 C13 C17 O2 -173.5(11) . .
C12 C13 C17 Pb1 37(8) . 1_454
C14 C13 C17 Pb1 -145(7) . 1_454
Pb1 O3 C18 O4 -5.2(13) 1_444 .
Pb1 O3 C18 C15 171.3(10) 1_444 .
Pb1 O4 C18 O3 5.7(14) 1_444 .
Pb1 O4 C18 C15 -170.8(9) 1_444 .
C14 C15 C18 O3 -4.9(18) . .
C16 C15 C18 O3 175.5(12) . .
C14 C15 C18 O4 171.8(11) . .
C16 C15 C18 O4 -7.8(17) . .
