#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:59:03 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/61/7226189.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_7226189
loop_
_publ_author_name
'Jia, Jia'
'Xu, Jianing'
'Wang, Shengyan'
'Wang, Pengcheng'
'Gao, Lijuan'
'Chai, Juan'
'Shen, Lanlan'
'Chen, Xiaobo'
'Fan, Yong'
'Wang, Li'
_publ_section_title
;
 Layer-structured coordination polymers based on
 5-(1H-tetrazol-5-yl)isophthalic acid: structure, sensitization of
 lanthanide(iii) cations and small-molecule sensing
;
_journal_issue                   37
_journal_name_full               CrystEngComm
_journal_page_first              7126
_journal_paper_doi               10.1039/C6CE00883F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C9 H3 N4 O7 Pb2'
_chemical_formula_weight         693.55
_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_block_doi                 10.5517/cc1jm8yc
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-17 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;
_cell_angle_alpha                112.083(2)
_cell_angle_beta                 108.443(2)
_cell_angle_gamma                96.4630(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8513(2)
_cell_length_b                   9.1456(2)
_cell_length_c                   10.6941(3)
_cell_measurement_reflns_used    5783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.23
_cell_volume                     651.18(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_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  0.1056
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5783
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    25.864
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.475
_refine_diff_density_min         -3.353
_refine_diff_density_rms         0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0863P)²+3.1416P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1298
_reflns_number_gt                2071
_reflns_number_total             2254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00883f2.cif
_cod_data_source_block           Pb
_cod_depositor_comments
'Adding full bibliography for 7226187--7226189.cif.'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7226189
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
O7 O 0.4142(17) 0.0428(11) 0.6035(10) 0.053(3) Uani 1 1 d D
O6 O 0.4884(11) 0.3700(9) 0.5424(8) 0.0226(17) Uani 1 1 d .
Pb1 Pb 0.77038(5) 0.53320(5) 0.58544(4) 0.0196(2) Uani 1 1 d .
Pb2 Pb 0.46243(7) 0.38144(5) 0.76366(5) 0.0279(2) Uani 1 1 d D
O1 O 0.6071(14) 0.6732(10) 1.0077(9) 0.034(2) Uani 1 1 d .
O2 O 0.6588(12) 0.6365(9) 0.8099(8) 0.0301(19) Uani 1 1 d .
O3 O 0.7166(14) 1.2521(11) 1.3818(9) 0.035(2) Uani 1 1 d .
O4 O 0.7806(14) 1.4508(10) 1.3258(9) 0.034(2) Uani 1 1 d .
O5 O 0.8895(14) 0.8238(13) 0.5326(11) 0.048(2) Uani 1 1 d U
N3 N 0.8613(15) 1.3479(13) 0.7252(11) 0.029(2) Uani 1 1 d .
N4 N 0.7941(15) 1.3305(12) 0.8190(11) 0.028(2) Uani 1 1 d .
N2 N 0.9463(16) 1.2333(14) 0.6849(12) 0.033(3) Uani 1 1 d .
C1 C 0.8443(15) 1.1983(13) 0.8336(12) 0.020(2) Uani 1 1 d .
N1 N 0.9424(17) 1.1424(13) 0.7583(12) 0.032(2) Uani 1 1 d .
C8 C 0.7492(16) 1.3014(14) 1.2949(12) 0.021(2) Uani 1 1 d .
C9 C 0.6638(15) 0.7288(13) 0.9324(11) 0.019(2) Uani 1 1 d U
C6 C 0.7211(15) 0.9088(13) 0.9832(11) 0.018(2) Uani 1 1 d U
C7 C 0.7654(16) 0.9729(13) 0.8938(12) 0.020(2) Uani 1 1 d .
H7 H 0.7692 0.9027 0.8059 0.024 Uiso 1 1 calc R
C5 C 0.7167(15) 1.0176(13) 1.1154(10) 0.019(2) Uani 1 1 d .
H5 H 0.6881 0.9775 1.1764 0.023 Uiso 1 1 calc R
C2 C 0.8037(14) 1.1403(13) 0.9351(10) 0.018(2) Uani 1 1 d .
C3 C 0.7948(16) 1.2418(13) 1.0632(11) 0.022(2) Uani 1 1 d U
H3 H 0.8166 1.3534 1.0894 0.027 Uiso 1 1 calc R
C4 C 0.7544(15) 1.1828(13) 1.1552(11) 0.019(2) Uani 1 1 d U
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
Pb1 O6 Pb2 112.8(3) . .
Pb1 O6 Pb1 108.0(3) . 2_666
Pb2 O6 Pb1 109.1(3) . 2_666
O6 Pb1 O6 72.0(3) . 2_666
O6 Pb1 O3 72.3(3) . 1_544
O6 Pb1 O3 100.5(3) 2_666 1_544
O6 Pb1 O4 104.9(3) . 1_544
O6 Pb1 O4 76.2(3) 2_666 1_544
O3 Pb1 O4 49.7(3) 1_544 1_544
O6 Pb1 N3 74.6(3) . 1_545
O6 Pb1 N3 145.7(3) 2_666 1_545
O3 Pb1 N3 75.7(3) 1_544 1_545
O4 Pb1 N3 120.0(3) 1_544 1_545
O6 Pb1 O2 65.7(3) . .
O6 Pb1 O2 85.9(2) 2_666 .
O3 Pb1 O2 133.1(3) 1_544 .
O4 Pb1 O2 161.8(3) 1_544 .
N3 Pb1 O2 73.9(3) 1_545 .
O6 Pb1 C8 89.2(3) . 1_544
O6 Pb1 C8 89.1(3) 2_666 1_544
O3 Pb1 C8 24.8(3) 1_544 1_544
O4 Pb1 C8 24.9(3) 1_544 1_544
N3 Pb1 C8 97.5(3) 1_545 1_544
O2 Pb1 C8 154.8(3) . 1_544
O6 Pb1 O5 136.0(3) . .
O6 Pb1 O5 64.0(3) 2_666 .
O3 Pb1 O5 116.2(3) 1_544 .
O4 Pb1 O5 66.6(3) 1_544 .
N3 Pb1 O5 148.5(3) 1_545 .
O2 Pb1 O5 108.4(3) . .
C8 Pb1 O5 91.4(3) 1_544 .
O6 Pb1 Pb1 37.58(18) . 2_666
O6 Pb1 Pb1 34.38(17) 2_666 2_666
O3 Pb1 Pb1 86.3(2) 1_544 2_666
O4 Pb1 Pb1 90.0(2) 1_544 2_666
N3 Pb1 Pb1 111.8(2) 1_545 2_666
O2 Pb1 Pb1 73.12(19) . 2_666
C8 Pb1 Pb1 89.0(2) 1_544 2_666
O5 Pb1 Pb1 98.42(19) . 2_666
O6 Pb1 Pb2 92.17(17) . 2_666
O6 Pb1 Pb2 34.48(16) 2_666 2_666
O3 Pb1 Pb2 80.6(2) 1_544 2_666
O4 Pb1 Pb2 42.8(2) 1_544 2_666
N3 Pb1 Pb2 155.4(2) 1_545 2_666
O2 Pb1 Pb2 119.91(18) . 2_666
C8 Pb1 Pb2 61.0(2) 1_544 2_666
O5 Pb1 Pb2 51.15(19) . 2_666
Pb1 Pb1 Pb2 59.588(11) 2_666 2_666
O6 Pb2 O2 69.1(3) . .
O6 Pb2 N4 83.2(3) . 1_545
O2 Pb2 N4 76.5(3) . 1_545
O6 Pb2 O1 118.4(2) . .
O2 Pb2 O1 49.8(2) . .
N4 Pb2 O1 89.7(3) 1_545 .
O6 Pb2 O4 75.8(2) . 2_677
O2 Pb2 O4 75.1(3) . 2_677
N4 Pb2 O4 149.2(3) 1_545 2_677
O1 Pb2 O4 80.9(3) . 2_677
O6 Pb2 O7 78.4(3) . .
O2 Pb2 O7 137.2(3) . .
N4 Pb2 O7 72.7(3) 1_545 .
O1 Pb2 O7 154.7(3) . .
O4 Pb2 O7 123.4(3) 2_677 .
O6 Pb2 O1 168.5(3) . 2_667
O2 Pb2 O1 122.3(3) . 2_667
N4 Pb2 O1 97.6(3) 1_545 2_667
O1 Pb2 O1 73.2(3) . 2_667
O4 Pb2 O1 107.5(3) 2_677 2_667
O7 Pb2 O1 90.9(3) . 2_667
O6 Pb2 Pb1 36.38(19) . 2_666
O2 Pb2 Pb1 73.7(2) . 2_666
N4 Pb2 Pb1 118.87(19) 1_545 2_666
O1 Pb2 Pb1 108.43(17) . 2_666
O4 Pb2 Pb1 40.44(16) 2_677 2_666
O7 Pb2 Pb1 96.2(2) . 2_666
O1 Pb2 Pb1 143.3(2) 2_667 2_666
C9 O1 Pb2 86.6(6) . .
C9 O1 Pb2 166.2(8) . 2_667
Pb2 O1 Pb2 106.8(3) . 2_667
C9 O2 Pb2 100.8(6) . .
C9 O2 Pb1 157.1(7) . .
Pb2 O2 Pb1 100.7(3) . .
C8 O3 Pb1 96.8(7) . 1_566
C8 O4 Pb1 93.4(6) . 1_566
C8 O4 Pb2 128.5(8) . 2_677
Pb1 O4 Pb2 96.8(3) 1_566 2_677
N2 N3 N4 109.6(9) . .
N2 N3 Pb1 123.1(7) . 1_565
N4 N3 Pb1 125.7(7) . 1_565
N3 N4 C1 104.2(9) . .
N3 N4 Pb2 110.3(7) . 1_565
C1 N4 Pb2 127.2(8) . 1_565
N3 N2 N1 109.1(9) . .
N1 C1 N4 111.7(9) . .
N1 C1 C2 125.9(10) . .
N4 C1 C2 122.2(9) . .
C1 N1 N2 105.3(10) . .
O3 C8 O4 120.0(10) . .
O3 C8 C4 120.3(10) . .
O4 C8 C4 119.7(9) . .
O3 C8 Pb1 58.5(6) . 1_566
O4 C8 Pb1 61.7(6) . 1_566
C4 C8 Pb1 175.1(8) . 1_566
O2 C9 O1 121.5(10) . .
O2 C9 C6 118.7(9) . .
O1 C9 C6 119.5(9) . .
C7 C6 C5 118.4(10) . .
C7 C6 C9 120.4(9) . .
C5 C6 C9 120.9(9) . .
C2 C7 C6 120.7(10) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C4 C5 C6 120.5(9) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C3 C2 C7 119.1(9) . .
C3 C2 C1 123.2(10) . .
C7 C2 C1 117.6(9) . .
C2 C3 C4 121.7(10) . .
C2 C3 H3 119.2 . .
C4 C3 H3 119.2 . .
C5 C4 C3 119.6(9) . .
C5 C4 C8 121.6(9) . .
C3 C4 C8 118.8(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O7 Pb2 2.829(9) .
O6 Pb1 2.331(8) .
O6 Pb2 2.403(7) .
O6 Pb1 2.518(8) 2_666
Pb1 O6 2.518(8) 2_666
Pb1 O3 2.548(9) 1_544
Pb1 O4 2.620(8) 1_544
Pb1 N3 2.668(9) 1_545
Pb1 O2 2.690(7) .
Pb1 C8 2.969(11) 1_544
Pb1 O5 3.027(11) .
Pb1 Pb1 3.9256(8) 2_666
Pb1 Pb2 4.0103(6) 2_666
Pb2 O2 2.429(8) .
Pb2 N4 2.618(10) 1_545
Pb2 O1 2.725(9) .
Pb2 O4 2.742(9) 2_677
Pb2 O1 2.869(7) 2_667
Pb2 Pb1 4.0103(6) 2_666
O1 C9 1.260(13) .
O1 Pb2 2.869(7) 2_667
O2 C9 1.249(12) .
O3 C8 1.254(13) .
O3 Pb1 2.548(9) 1_566
O4 C8 1.253(14) .
O4 Pb1 2.620(8) 1_566
O4 Pb2 2.742(9) 2_677
N3 N2 1.315(14) .
N3 N4 1.321(13) .
N3 Pb1 2.668(9) 1_565
N4 C1 1.360(14) .
N4 Pb2 2.618(10) 1_565
N2 N1 1.345(14) .
C1 N1 1.294(15) .
C1 C2 1.475(14) .
C8 C4 1.496(14) .
C8 Pb1 2.969(11) 1_566
C9 C6 1.487(15) .
C6 C7 1.403(14) .
C6 C5 1.403(14) .
C7 C2 1.390(15) .
C7 H7 0.9300 .
C5 C4 1.374(15) .
C5 H5 0.9300 .
C2 C3 1.364(15) .
C3 C4 1.384(15) .
C3 H3 0.9300 .
