#------------------------------------------------------------------------------
#$Date: 2016-10-08 00:59:03 +0300 (Sat, 08 Oct 2016) $
#$Revision: 187054 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/61/7226188.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_7226188
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            'C21 H14 N6 O5 Pb'
_chemical_formula_weight         637.58
_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_block_doi                 10.5517/cc1jm8n2
_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                90.00
_cell_angle_beta                 121.700(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2006(16)
_cell_length_b                   11.1967(16)
_cell_length_c                   18.5221(18)
_cell_measurement_reflns_used    14822
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.14
_cell_volume                     1976.3(5)
_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_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14822
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    8.588
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.143
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4028
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0208
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0232P)²+1.0354P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0525
_reflns_number_gt                3653
_reflns_number_total             4028
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00883f2.cif
_cod_data_source_block           Pb-phen
_cod_depositor_comments
'Adding full bibliography for 7226187--7226189.cif.'
_cod_original_cell_volume        1976.3(4)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7226188
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
H24 H 1.129(5) 0.387(5) 0.287(4) 0.08(2) Uiso 1 1 d D
H25 H 1.201(6) 0.491(4) 0.329(3) 0.073(17) Uiso 1 1 d D
O5 O 1.1205(3) 0.4592(4) 0.3185(3) 0.0631(10) Uani 1 1 d .
Pb1 Pb 0.951136(11) 0.587618(11) 0.381934(7) 0.02214(6) Uani 1 1 d .
O1 O 0.8204(2) 0.6895(3) 0.22608(16) 0.0439(7) Uani 1 1 d .
O2 O 0.7215(2) 0.6984(2) 0.30199(15) 0.0314(6) Uani 1 1 d .
O3 O 0.2625(3) 0.9208(3) 0.17487(18) 0.0425(8) Uani 1 1 d .
O4 O 0.1632(2) 0.9935(2) 0.04467(14) 0.0277(5) Uani 1 1 d .
N1 N 1.0994(3) 0.7772(3) 0.38739(18) 0.0292(7) Uani 1 1 d .
N2 N 0.9953(3) 0.7494(3) 0.49099(17) 0.0260(6) Uani 1 1 d .
N3 N 0.5762(3) 0.8089(3) -0.07529(18) 0.0272(6) Uani 1 1 d .
N4 N 0.5324(3) 0.8415(3) -0.15444(18) 0.0281(7) Uani 1 1 d .
N5 N 0.4130(3) 0.9000(3) -0.19248(19) 0.0313(7) Uani 1 1 d .
N6 N 0.3736(3) 0.9073(3) -0.13665(19) 0.0284(7) Uani 1 1 d .
C1 C 0.7187(3) 0.7150(3) 0.2332(2) 0.0255(7) Uani 1 1 d .
C2 C 0.5916(3) 0.7707(3) 0.1587(2) 0.0224(7) Uani 1 1 d .
C3 C 0.5853(3) 0.7811(3) 0.0821(2) 0.0233(7) Uani 1 1 d .
H3 H 0.6569 0.7488 0.0769 0.028 Uiso 1 1 calc R
C4 C 0.4744(3) 0.8388(3) 0.0132(2) 0.0210(7) Uani 1 1 d .
C5 C 0.4736(3) 0.8510(3) -0.0658(2) 0.0212(7) Uani 1 1 d .
C6 C 0.2574(3) 0.9329(3) 0.1071(2) 0.0247(7) Uani 1 1 d .
C7 C 0.3701(3) 0.8760(3) 0.0966(2) 0.0206(7) Uani 1 1 d .
C8 C 0.9390(3) 0.7423(4) 0.5387(2) 0.0334(8) Uani 1 1 d .
H8 H 0.8715 0.6840 0.5256 0.040 Uiso 1 1 calc R
C9 C 0.9753(4) 0.8171(4) 0.6067(2) 0.0416(10) Uani 1 1 d .
H9 H 0.9302 0.8109 0.6368 0.050 Uiso 1 1 calc R
C10 C 1.0788(5) 0.9005(4) 0.6291(3) 0.0417(11) Uani 1 1 d .
H23 H 1.1070 0.9494 0.6760 0.050 Uiso 1 1 calc R
C11 C 1.1420(4) 0.9117(3) 0.5811(2) 0.0332(9) Uani 1 1 d .
C12 C 1.2479(4) 0.9991(4) 0.5987(3) 0.0458(10) Uani 1 1 d .
H12 H 1.2800 1.0489 0.6456 0.055 Uiso 1 1 calc R
C13 C 1.3013(4) 1.0107(4) 0.5492(3) 0.0452(10) Uani 1 1 d .
H13 H 1.3710 1.0670 0.5628 0.054 Uiso 1 1 calc R
C14 C 1.2529(4) 0.9381(4) 0.4763(3) 0.0353(9) Uani 1 1 d .
C15 C 1.2978(4) 0.9510(4) 0.4181(3) 0.0435(10) Uani 1 1 d .
H15 H 1.3642 1.0088 0.4278 0.052 Uiso 1 1 calc R
C16 C 1.2454(4) 0.8804(4) 0.3488(3) 0.0422(10) Uani 1 1 d .
H16 H 1.2747 0.8898 0.3105 0.051 Uiso 1 1 calc R
C17 C 1.1467(4) 0.7932(4) 0.3355(2) 0.0353(9) Uani 1 1 d .
H17 H 1.1125 0.7440 0.2882 0.042 Uiso 1 1 calc R
C18 C 1.1502(3) 0.8490(3) 0.4564(2) 0.0269(7) Uani 1 1 d .
C19 C 1.0948(3) 0.8348(3) 0.5110(2) 0.0261(7) Uani 1 1 d .
C20 C 0.4818(3) 0.8174(3) 0.1657(2) 0.0232(7) Uani 1 1 d .
H20 H 0.4835 0.8094 0.2162 0.028 Uiso 1 1 calc R
C21 C 0.3678(3) 0.8881(3) 0.0214(2) 0.0210(7) Uani 1 1 d .
H21 H 0.2947 0.9294 -0.0238 0.025 Uiso 1 1 calc R
H1 H 0.582(4) 0.827(4) -0.179(3) 0.046(12) Uiso 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
Pb1 O5 H24 148(3) . .
Pb1 O5 H25 119(3) . .
H24 O5 H25 93(3) . .
O2 Pb1 O4 82.68(8) . 2_645
O2 Pb1 N2 80.18(8) . .
O4 Pb1 N2 79.26(8) 2_645 .
O2 Pb1 N1 93.06(8) . .
O4 Pb1 N1 142.31(8) 2_645 .
N2 Pb1 N1 63.15(9) . .
O2 Pb1 O1 49.67(7) . .
O4 Pb1 O1 127.15(7) 2_645 .
N2 Pb1 O1 108.37(9) . .
N1 Pb1 O1 71.46(9) . .
O2 Pb1 O3 72.40(9) . 2_645
O4 Pb1 O3 49.04(8) 2_645 2_645
N2 Pb1 O3 123.14(8) . 2_645
N1 Pb1 O3 161.50(9) . 2_645
O1 Pb1 O3 90.22(9) . 2_645
O2 Pb1 O4 144.05(7) . 4_676
O4 Pb1 O4 70.96(7) 2_645 4_676
N2 Pb1 O4 71.39(8) . 4_676
N1 Pb1 O4 93.30(8) . 4_676
O1 Pb1 O4 161.86(7) . 4_676
O3 Pb1 O4 105.19(8) 2_645 4_676
O2 Pb1 C1 25.01(8) . .
O4 Pb1 C1 104.64(8) 2_645 .
N2 Pb1 C1 95.96(9) . .
N1 Pb1 C1 83.00(9) . .
O1 Pb1 C1 24.76(8) . .
O3 Pb1 C1 79.08(9) 2_645 .
O4 Pb1 C1 167.05(8) 4_676 .
O2 Pb1 C6 74.53(9) . 2_645
O4 Pb1 C6 24.90(8) 2_645 2_645
N2 Pb1 C6 100.93(9) . 2_645
N1 Pb1 C6 161.74(9) . 2_645
O1 Pb1 C6 108.13(9) . 2_645
O3 Pb1 C6 24.27(8) 2_645 2_645
O4 Pb1 C6 89.46(8) 4_676 2_645
C1 Pb1 C6 90.32(9) . 2_645
O2 Pb1 O5 130.71(9) . .
O4 Pb1 O5 126.84(10) 2_645 .
N2 Pb1 O5 137.11(9) . .
N1 Pb1 O5 83.63(10) . .
O1 Pb1 O5 83.43(10) . .
O3 Pb1 O5 97.09(9) 2_645 .
O4 Pb1 O5 85.17(9) 4_676 .
C1 Pb1 O5 106.64(10) . .
C6 Pb1 O5 114.59(10) 2_645 .
O2 Pb1 Pb1 116.77(5) . 3_766
O4 Pb1 Pb1 37.74(5) 2_645 3_766
N2 Pb1 Pb1 71.66(6) . 3_766
N1 Pb1 Pb1 119.72(6) . 3_766
O1 Pb1 Pb1 164.88(5) . 3_766
O3 Pb1 Pb1 77.86(6) 2_645 3_766
O4 Pb1 Pb1 33.22(4) 4_676 3_766
C1 Pb1 Pb1 141.03(6) . 3_766
C6 Pb1 Pb1 57.87(7) 2_645 3_766
O5 Pb1 Pb1 107.04(8) . 3_766
C1 O1 Pb1 89.8(2) . .
C1 O2 Pb1 98.11(19) . .
C6 O3 Pb1 88.3(2) . 2_655
C6 O4 Pb1 98.3(2) . 2_655
C6 O4 Pb1 128.8(2) . 4_475
Pb1 O4 Pb1 109.04(7) 2_655 4_475
C17 N1 C18 118.1(3) . .
C17 N1 Pb1 123.8(3) . .
C18 N1 Pb1 116.9(2) . .
C8 N2 C19 117.8(3) . .
C8 N2 Pb1 121.3(2) . .
C19 N2 Pb1 120.1(2) . .
N4 N3 C5 101.7(3) . .
N5 N4 N3 114.2(3) . .
N5 N4 H1 123(3) . .
N3 N4 H1 122(3) . .
N4 N5 N6 106.0(3) . .
N5 N6 C5 106.4(3) . .
O1 C1 O2 122.0(3) . .
O1 C1 C2 118.4(3) . .
O2 C1 C2 119.6(3) . .
O1 C1 Pb1 65.46(18) . .
O2 C1 Pb1 56.88(16) . .
C2 C1 Pb1 174.3(2) . .
C3 C2 C20 119.1(3) . .
C3 C2 C1 119.3(3) . .
C20 C2 C1 121.6(3) . .
C4 C3 C2 121.4(3) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C3 C4 C21 119.2(3) . .
C3 C4 C5 119.7(3) . .
C21 C4 C5 121.1(3) . .
N3 C5 N6 111.6(3) . .
N3 C5 C4 122.9(3) . .
N6 C5 C4 125.4(3) . .
O3 C6 O4 123.7(3) . .
O3 C6 C7 119.2(3) . .
O4 C6 C7 117.0(3) . .
O3 C6 Pb1 67.43(19) . 2_655
O4 C6 Pb1 56.79(16) . 2_655
C7 C6 Pb1 169.3(2) . 2_655
C21 C7 C20 120.1(3) . .
C21 C7 C6 120.7(3) . .
C20 C7 C6 119.1(3) . .
N2 C8 C9 123.6(4) . .
N2 C8 H8 118.2 . .
C9 C8 H8 118.2 . .
C10 C9 C8 119.0(4) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
C9 C10 C11 119.8(4) . .
C9 C10 H23 120.1 . .
C11 C10 H23 120.1 . .
C10 C11 C19 117.3(4) . .
C10 C11 C12 123.2(4) . .
C19 C11 C12 119.4(4) . .
C13 C12 C11 121.5(4) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
C12 C13 C14 120.8(4) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C15 C14 C18 116.1(4) . .
C15 C14 C13 123.7(4) . .
C18 C14 C13 120.2(4) . .
C16 C15 C14 120.8(4) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.0(4) . .
C15 C16 H16 120.5 . .
C17 C16 H16 120.5 . .
N1 C17 C16 123.0(4) . .
N1 C17 H17 118.5 . .
C16 C17 H17 118.5 . .
N1 C18 C14 122.9(3) . .
N1 C18 C19 118.2(3) . .
C14 C18 C19 118.9(3) . .
N2 C19 C11 122.4(3) . .
N2 C19 C18 118.5(3) . .
C11 C19 C18 119.1(3) . .
C7 C20 C2 119.9(3) . .
C7 C20 H20 120.1 . .
C2 C20 H20 120.1 . .
C7 C21 C4 120.4(3) . .
C7 C21 H21 119.8 . .
C4 C21 H21 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O5 Pb1 3.064(3) .
O5 H24 1.02(5) .
O5 H25 0.89(5) .
Pb1 O2 2.519(2) .
Pb1 O4 2.536(2) 2_645
Pb1 N2 2.560(3) .
Pb1 N1 2.664(3) .
Pb1 O1 2.708(3) .
Pb1 O3 2.770(3) 2_645
Pb1 O4 2.833(2) 4_676
Pb1 C1 2.977(3) .
Pb1 C6 2.999(3) 2_645
Pb1 Pb1 4.3755(5) 3_766
O1 C1 1.247(4) .
O2 C1 1.272(4) .
O3 C6 1.233(4) .
O3 Pb1 2.770(2) 2_655
O4 C6 1.276(4) .
O4 Pb1 2.536(2) 2_655
O4 Pb1 2.833(2) 4_475
N1 C17 1.332(4) .
N1 C18 1.356(4) .
N2 C8 1.330(4) .
N2 C19 1.364(4) .
N3 N4 1.330(4) .
N3 C5 1.336(4) .
N4 N5 1.313(4) .
N4 H1 0.89(4) .
N5 N6 1.323(4) .
N6 C5 1.352(4) .
C1 C2 1.501(4) .
C2 C3 1.388(4) .
C2 C20 1.404(4) .
C3 C4 1.387(4) .
C3 H3 0.9300 .
C4 C21 1.396(4) .
C4 C5 1.465(4) .
C6 C7 1.515(4) .
C6 Pb1 2.999(3) 2_655
C7 C21 1.386(5) .
C7 C20 1.396(4) .
C8 C9 1.383(5) .
C8 H8 0.9300 .
C9 C10 1.372(6) .
C9 H9 0.9300 .
C10 C11 1.404(6) .
C10 H23 0.9300 .
C11 C19 1.409(5) .
C11 C12 1.436(6) .
C12 C13 1.340(6) .
C12 H12 0.9300 .
C13 C14 1.417(6) .
C13 H13 0.9300 .
C14 C15 1.415(6) .
C14 C18 1.417(5) .
C15 C16 1.351(6) .
C15 H15 0.9300 .
C16 C17 1.397(6) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.446(5) .
C20 H20 0.9300 .
C21 H21 0.9300 .
