#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:05:32 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1184 $
#$URL: svn://localhost/testcod/cif/4/30/00/4300009.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_4300009
loop_
_publ_author_name
'Mart\'inez-Casado, Francisco J.'
'Ramos-Riesco, Miguel'
'Rodr\'iguez-Cheda, Jos\'e A.'
'Cucinotta, Fabio'
'Matesanz, Emilio'
'Miletto, Ivana'
'Gianotti, Enrica'
'Marchese, Leonardo'
'Mat\<ej, Zden\<ek'
_publ_section_title
;
 Unraveling the Decomposition Process of Lead(II) Acetate: Anhydrous
 Polymorphs, Hydrates, and Byproducts and Room Temperature Phosphorescence
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8576
_journal_page_last               8586
_journal_paper_doi               10.1021/acs.inorgchem.6b01116
_journal_volume                  55
_journal_year                    2016
_chemical_formula_structural     'C8 H14 O9 Pb2'
_chemical_formula_sum            'C8 H14 O9 Pb2'
_chemical_formula_weight         668.57
_chemical_name_common            'Lead(II) acetate hemihydrate'
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.8557(6)
_cell_length_b                   17.6453(7)
_cell_length_c                   5.3968(2)
_cell_measurement_reflns_used    4425
_cell_measurement_temperature    298
_cell_measurement_theta_max      120.0
_cell_measurement_theta_min      0.5
_cell_volume                     1414.68(10)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Pilatus 100K'
_diffrn_measurement_device_type  'Beamline I711/MAX IV Laboratory'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_wavelength     0.9938
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    7.30
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.82
_exptl_crystal_density_diffrn    3.139
_pd_block_diffractogram_id       Pb(Ac)2_Hemihydrate_1
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016000
_pd_meas_2theta_range_max        119.96800
_pd_meas_2theta_range_min        0.00000
_pd_meas_number_of_points        7499
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.016000
_pd_proc_2theta_range_max        119.9551
_pd_proc_2theta_range_min        -0.0129
_pd_proc_ls_background_function  'Chebichev polynomial'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        3.4648
_pd_proc_ls_prof_wR_expected     1.9530
_pd_proc_ls_prof_wR_factor       4.9475
_pd_proc_wavelength              0.993946
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.53
_refine_ls_number_parameters     40
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.4652
_cod_data_source_file            ic6b01116_si_003.cif
_cod_data_source_block           PbAc2_Hemihydrate
_cod_original_cell_volume        1414.69(10)
_cod_database_code               4300009
_pd_proc_ls_prof_cr_factor       7.4484
_pd_proc_ls_prof_cwr_factor      8.6690
_pd_proc_ls_prof_cwr_expected    3.4221
_pd_proc_ls_prof_chi2            6.4173
_pd_proc_ls_prof_echi2           6.4808
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,z
-x,-y,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
C1 0.86930 0.53130 0.81800 0.04796 1.00000 Uiso C
C2 0.80300 0.59370 0.75900 0.04796 1.00000 Uiso C
H2A 0.79670 0.59830 0.58170 0.04796 1.00000 Uiso H
H2B 0.82530 0.64060 0.82620 0.04796 1.00000 Uiso H
H2C 0.74470 0.58210 0.83110 0.04796 1.00000 Uiso H
C3 0.80350 0.29010 0.91400 0.04796 1.00000 Uiso C
C4 0.80770 0.22460 0.74000 0.04796 1.00000 Uiso C
H4A 0.84520 0.23740 0.59950 0.04796 1.00000 Uiso H
H4B 0.74720 0.21240 0.68350 0.04796 1.00000 Uiso H
H4C 0.83330 0.18160 0.82430 0.04796 1.00000 Uiso H
C5 0.64080 0.50150 1.09900 0.04796 1.00000 Uiso C
C6 0.56770 0.54350 0.95800 0.04796 1.00000 Uiso C
H6A 0.55390 0.51680 0.80680 0.04796 1.00000 Uiso H
H6B 0.58890 0.59360 0.91860 0.04796 1.00000 Uiso H
H6C 0.51370 0.54690 1.05860 0.04796 1.00000 Uiso H
C7 1.01840 0.28940 0.39100 0.04796 1.00000 Uiso C
C8 1.01370 0.23280 0.18300 0.04796 1.00000 Uiso C
H8A 1.04550 0.18740 0.23010 0.04796 1.00000 Uiso H
H8B 1.04160 0.25390 0.03640 0.04796 1.00000 Uiso H
H8C 0.95100 0.22090 0.14800 0.04796 1.00000 Uiso H
O1 0.90530 0.49750 0.62930 0.04796 1.00000 Uiso O
O2 0.88850 0.51430 1.03260 0.04796 1.00000 Uiso O
O1W 0.65070 0.36520 1.56350 0.04796 1.00000 Uiso O
O3 0.75550 0.28210 1.10460 0.04796 1.00000 Uiso O
O4 0.84680 0.35080 0.86450 0.04796 1.00000 Uiso O
O5 0.66860 0.52540 1.30100 0.04796 1.00000 Uiso O
O6 0.67160 0.44050 1.00340 0.04796 1.00000 Uiso O
O7 1.06100 0.27010 0.59080 0.04796 1.00000 Uiso O
O8 0.98050 0.35240 0.36610 0.04796 1.00000 Uiso O
Pb01 0.78192 0.40584 1.30056 0.02534 1.00000 Uiso Pb
Pb02 1.00154 0.40176 0.79641 0.02534 1.00000 Uiso Pb
H1W 0.62800 0.31600 1.59400 0.04796 1.00000 Uiso H
H2W 0.65200 0.39100 1.71800 0.04796 1.00000 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-8.48100 4.23100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
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
_geom_angle_publ_flag
C2 C1 O1 116.026(5) 1_555 1_555 ?
C2 C1 O2 121.820(5) 1_555 1_555 ?
C2 C1 O8 90.259(6) 1_555 4_765 ?
C2 C1 Pb02 165.579(8) 1_555 1_555 ?
O1 C1 O2 122.150(7) 1_555 1_555 ?
O1 C1 O8 94.291(5) 1_555 4_765 ?
O1 C1 Pb02 49.607(3) 1_555 1_555 ?
O2 C1 O8 85.071(5) 1_555 4_765 ?
O2 C1 Pb02 72.572(4) 1_555 1_555 ?
O8 C1 Pb02 92.108(5) 4_765 1_555 ?
O1 C2 O2 55.062(3) 1_555 1_555 ?
C4 C3 O3 116.828(5) 1_555 1_555 ?
C4 C3 O4 119.819(6) 1_555 1_555 ?
C4 C3 Pb01 172.440(7) 1_555 1_555 ?
C4 C3 H2W 105.326(6) 1_555 1_554 ?
O3 C3 O4 123.349(5) 1_555 1_555 ?
O3 C3 Pb01 55.670(4) 1_555 1_555 ?
O3 C3 H2W 86.048(4) 1_555 1_554 ?
O4 C3 Pb01 67.699(4) 1_555 1_555 ?
O4 C3 H2W 79.057(5) 1_555 1_554 ?
Pb01 C3 H2W 76.146(3) 1_555 1_554 ?
O3 C4 O4 56.169(3) 1_555 1_555 ?
C6 C5 O5 120.843(5) 1_555 1_555 ?
C6 C5 O6 117.677(5) 1_555 1_555 ?
C6 C5 Pb01 170.978(7) 1_555 1_555 ?
C6 C5 H2W 90.811(5) 1_555 1_554 ?
O5 C5 O6 121.474(5) 1_555 1_555 ?
O5 C5 Pb01 68.143(4) 1_555 1_555 ?
O5 C5 H2W 148.337(7) 1_555 1_554 ?
O6 C5 Pb01 53.356(3) 1_555 1_555 ?
Pb01 C5 H2W 80.195(3) 1_555 1_554 ?
O5 C6 O6 54.469(3) 1_555 1_555 ?
C8 C7 O7 117.981(6) 1_555 1_555 ?
C8 C7 O8 119.213(6) 1_555 1_555 ?
C8 C7 Pb02 172.473(7) 1_555 1_555 ?
C8 C7 H1W 82.739(4) 1_555 3_554 ?
O7 C7 O8 122.800(5) 1_555 1_555 ?
O7 C7 Pb02 66.591(4) 1_555 1_555 ?
O8 C7 Pb02 56.478(4) 1_555 1_555 ?
O8 C7 H1W 157.531(7) 1_555 3_554 ?
Pb02 C7 H1W 102.237(5) 1_555 3_554 ?
C7 C8 H1W 66.568(3) 1_555 3_554 ?
O7 C8 O8 55.787(3) 1_555 1_555 ?
O8 C8 H1W 93.812(4) 1_555 3_554 ?
C1 O1 O4 86.862(6) 1_555 1_555 ?
C1 O1 Pb01 117.237(6) 1_555 1_554 ?
C1 O1 Pb02 106.004(5) 1_555 1_555 ?
C1 O1 Pb02 113.849(5) 1_555 4_764 ?
C2 O1 O2 62.832(3) 1_555 1_555 ?
C2 O1 O4 107.723(6) 1_555 1_555 ?
C2 O1 Pb01 99.609(4) 1_555 1_554 ?
C2 O1 Pb02 140.720(6) 1_555 1_555 ?
C2 O1 Pb02 92.866(4) 1_555 4_764 ?
O2 O1 O4 70.590(4) 1_555 1_555 ?
O2 O1 Pb01 125.562(6) 1_555 1_554 ?
O2 O1 Pb02 77.924(3) 1_555 1_555 ?
O2 O1 Pb02 125.827(6) 1_555 4_764 ?
O4 O1 Pb01 67.179(3) 1_555 1_554 ?
O4 O1 Pb02 53.552(3) 1_555 1_555 ?
O4 O1 Pb02 158.713(6) 1_555 4_764 ?
Pb01 O1 Pb02 101.898(4) 1_554 1_555 ?
Pb01 O1 Pb02 104.808(4) 1_554 4_764 ?
Pb02 O1 Pb02 112.584(5) 1_555 4_764 ?
C1 O2 O4 84.530(7) 1_555 1_555 ?
C1 O2 Pb01 120.560(6) 1_555 1_555 ?
C1 O2 Pb02 83.527(5) 1_555 1_555 ?
C1 O2 Pb02 121.164(6) 1_555 4_765 ?
C2 O2 O1 62.106(3) 1_555 1_555 ?
C2 O2 O4 104.989(6) 1_555 1_555 ?
C2 O2 Pb01 114.007(5) 1_555 1_555 ?
C2 O2 Pb02 115.879(5) 1_555 1_555 ?
C2 O2 Pb02 109.498(5) 1_555 4_765 ?
O1 O2 O4 66.922(4) 1_555 1_555 ?
O1 O2 Pb01 117.921(5) 1_555 1_555 ?
O1 O2 Pb02 53.794(3) 1_555 1_555 ?
O1 O2 Pb02 122.645(6) 1_555 4_765 ?
O4 O2 Pb01 54.200(3) 1_555 1_555 ?
O4 O2 Pb02 49.175(3) 1_555 1_555 ?
O4 O2 Pb02 144.258(6) 1_555 4_765 ?
Pb01 O2 Pb02 94.836(4) 1_555 1_555 ?
Pb01 O2 Pb02 116.467(5) 1_555 4_765 ?
Pb02 O2 Pb02 105.354(5) 1_555 4_765 ?
O6 O1W O7 115.570(5) 1_556 3_456 ?
O6 O1W Pb01 105.242(5) 1_556 1_555 ?
O6 O1W H1W 109.569(6) 1_556 1_555 ?
O7 O1W Pb01 130.999(5) 3_456 1_555 ?
O7 O1W H2W 112.360(8) 3_456 1_555 ?
Pb01 O1W H1W 129.506(7) 1_555 1_555 ?
Pb01 O1W H2W 110.040(6) 1_555 1_555 ?
H1W O1W H2W 107.116(5) 1_555 1_555 ?
C3 O3 Pb01 99.291(5) 1_555 1_555 ?
C4 O3 O4 63.085(3) 1_555 1_555 ?
C4 O3 Pb01 133.824(6) 1_555 1_555 ?
O4 O3 Pb01 70.759(3) 1_555 1_555 ?
C3 O4 O1 162.577(8) 1_555 1_555 ?
C3 O4 O2 145.390(9) 1_555 1_555 ?
C3 O4 Pb01 86.564(4) 1_555 1_555 ?
C3 O4 Pb02 142.809(7) 1_555 1_555 ?
C3 O4 H2W 76.932(4) 1_555 1_554 ?
C4 O4 O1 138.614(8) 1_555 1_555 ?
C4 O4 O2 177.470(9) 1_555 1_555 ?
C4 O4 O3 60.746(3) 1_555 1_555 ?
C4 O4 Pb01 119.201(5) 1_555 1_555 ?
C4 O4 Pb02 121.104(6) 1_555 1_555 ?
C4 O4 H2W 85.090(4) 1_555 1_554 ?
O1 O4 O3 152.428(6) 1_555 1_555 ?
O1 O4 Pb01 99.202(4) 1_555 1_555 ?
O1 O4 Pb02 50.382(3) 1_555 1_555 ?
O1 O4 H2W 87.995(5) 1_555 1_554 ?
O2 O4 O3 117.297(6) 1_555 1_555 ?
O2 O4 Pb01 58.908(3) 1_555 1_555 ?
O2 O4 Pb02 61.425(3) 1_555 1_555 ?
O2 O4 H2W 92.792(4) 1_555 1_554 ?
O3 O4 Pb01 58.471(3) 1_555 1_555 ?
O3 O4 Pb02 147.182(6) 1_555 1_555 ?
O3 O4 H2W 72.758(3) 1_555 1_554 ?
Pb01 O4 Pb02 108.959(5) 1_555 1_555 ?
Pb01 O4 H2W 78.886(4) 1_555 1_554 ?
Pb02 O4 H2W 138.077(9) 1_555 1_554 ?
C5 O5 Pb01 86.624(4) 1_555 1_555 ?
C6 O5 O6 62.621(3) 1_555 1_555 ?
C6 O5 Pb01 119.488(5) 1_555 1_555 ?
O6 O5 Pb01 56.884(3) 1_555 1_555 ?
C5 O6 O1W 135.883(7) 1_555 1_554 ?
C5 O6 Pb01 101.037(5) 1_555 1_555 ?
C5 O6 H2W 134.283(6) 1_555 1_554 ?
C6 O6 O1W 101.905(4) 1_555 1_554 ?
C6 O6 O5 62.909(3) 1_555 1_555 ?
C6 O6 Pb01 135.168(5) 1_555 1_555 ?
C6 O6 H2W 100.186(5) 1_555 1_554 ?
O1W O6 O5 164.256(7) 1_554 1_555 ?
O1W O6 Pb01 122.626(6) 1_554 1_555 ?
O5 O6 Pb01 72.283(3) 1_555 1_555 ?
O5 O6 H2W 162.978(7) 1_555 1_554 ?
Pb01 O6 H2W 124.518(6) 1_555 1_554 ?
C7 O7 O1W 114.964(6) 1_555 3_554 ?
C7 O7 Pb02 87.503(4) 1_555 1_555 ?
C7 O7 H1W 119.693(5) 1_555 3_554 ?
C8 O7 O1W 81.614(3) 1_555 3_554 ?
C8 O7 O8 61.647(3) 1_555 1_555 ?
C8 O7 Pb02 120.825(5) 1_555 1_555 ?
C8 O7 H1W 86.551(4) 1_555 3_554 ?
O1W O7 O8 142.807(6) 3_554 1_555 ?
O1W O7 Pb02 157.529(7) 3_554 1_555 ?
O8 O7 Pb02 59.582(3) 1_555 1_555 ?
O8 O7 H1W 147.208(6) 1_555 3_554 ?
Pb02 O7 H1W 152.607(7) 1_555 3_554 ?
C1 O8 C7 106.137(7) 4_764 1_555 ?
C1 O8 C8 114.226(6) 4_764 1_555 ?
C1 O8 O7 95.279(5) 4_764 1_555 ?
C1 O8 Pb02 75.675(3) 4_764 1_555 ?
C7 O8 Pb02 98.815(5) 1_555 1_555 ?
C8 O8 O7 62.566(3) 1_555 1_555 ?
C8 O8 Pb02 131.928(6) 1_555 1_555 ?
O7 O8 Pb02 69.875(3) 1_555 1_555 ?
C3 Pb01 C5 102.532(5) 1_555 1_555 ?
C3 Pb01 O1 136.331(5) 1_555 1_556 ?
C3 Pb01 O2 92.607(5) 1_555 1_555 ?
C3 Pb01 O1W 106.682(4) 1_555 1_555 ?
C3 Pb01 O5 127.751(6) 1_555 1_555 ?
C3 Pb01 O6 76.972(3) 1_555 1_555 ?
C3 Pb01 H2W 123.157(5) 1_555 1_555 ?
C5 Pb01 O1 110.302(5) 1_555 1_556 ?
C5 Pb01 O2 79.754(4) 1_555 1_555 ?
C5 Pb01 O1W 79.485(3) 1_555 1_555 ?
C5 Pb01 O3 103.887(5) 1_555 1_555 ?
C5 Pb01 O4 98.002(4) 1_555 1_555 ?
C5 Pb01 H2W 82.332(4) 1_555 1_555 ?
O1 Pb01 O2 66.715(3) 1_556 1_555 ?
O1 Pb01 O1W 106.951(5) 1_556 1_555 ?
O1 Pb01 O3 145.630(6) 1_556 1_555 ?
O1 Pb01 O4 118.945(5) 1_556 1_555 ?
O1 Pb01 O5 87.675(4) 1_556 1_555 ?
O1 Pb01 O6 132.689(6) 1_556 1_555 ?
O1 Pb01 H2W 89.772(4) 1_556 1_555 ?
O2 Pb01 O1W 154.229(6) 1_555 1_555 ?
O2 Pb01 O3 117.584(6) 1_555 1_555 ?
O2 Pb01 O4 66.893(3) 1_555 1_555 ?
O2 Pb01 O5 79.838(4) 1_555 1_555 ?
O2 Pb01 O6 82.462(4) 1_555 1_555 ?
O2 Pb01 H2W 142.767(5) 1_555 1_555 ?
O1W Pb01 O3 82.283(3) 1_555 1_555 ?
O1W Pb01 O4 131.326(6) 1_555 1_555 ?
O1W Pb01 O5 74.870(4) 1_555 1_555 ?
O1W Pb01 O6 85.384(4) 1_555 1_555 ?
O3 Pb01 O4 50.770(3) 1_555 1_555 ?
O3 Pb01 O5 126.528(7) 1_555 1_555 ?
O3 Pb01 O6 80.088(4) 1_555 1_555 ?
O3 Pb01 H2W 98.274(4) 1_555 1_555 ?
O4 Pb01 O5 120.031(5) 1_555 1_555 ?
O4 Pb01 O6 75.656(3) 1_555 1_555 ?
O4 Pb01 H2W 148.437(6) 1_555 1_555 ?
O5 Pb01 O6 50.833(3) 1_555 1_555 ?
O5 Pb01 H2W 70.357(3) 1_555 1_555 ?
O6 Pb01 H2W 94.951(5) 1_555 1_555 ?
C1 Pb02 C7 126.201(5) 1_555 1_555 ?
C1 Pb02 O1 79.702(4) 1_555 4_765 ?
C1 Pb02 O2 89.924(4) 1_555 4_764 ?
C1 Pb02 O4 70.575(4) 1_555 1_555 ?
C1 Pb02 O7 150.919(7) 1_555 1_555 ?
C1 Pb02 O8 102.620(4) 1_555 1_555 ?
C7 Pb02 O1 104.176(5) 1_555 1_555 ?
C7 Pb02 O1 146.359(6) 1_555 4_765 ?
C7 Pb02 O2 146.380(6) 1_555 1_555 ?
C7 Pb02 O2 85.667(4) 1_555 4_764 ?
C7 Pb02 O4 86.876(4) 1_555 1_555 ?
O1 Pb02 O1 94.964(4) 1_555 4_765 ?
O1 Pb02 O2 48.282(2) 1_555 1_555 ?
O1 Pb02 O2 76.628(4) 1_555 4_764 ?
O1 Pb02 O4 76.067(4) 1_555 1_555 ?
O1 Pb02 O7 130.064(6) 1_555 1_555 ?
O1 Pb02 O8 79.684(4) 1_555 1_555 ?
O1 Pb02 O2 65.235(3) 4_765 1_555 ?
O1 Pb02 O2 72.010(3) 4_765 4_764 ?
O1 Pb02 O4 124.952(5) 4_765 1_555 ?
O1 Pb02 O7 128.671(6) 4_765 1_555 ?
O1 Pb02 O8 148.670(6) 4_765 1_555 ?
O2 Pb02 O2 102.279(4) 1_555 4_764 ?
O2 Pb02 O4 69.400(4) 1_555 1_555 ?
O2 Pb02 O7 162.325(6) 1_555 1_555 ?
O2 Pb02 O8 125.116(5) 1_555 1_555 ?
O2 Pb02 O4 148.923(6) 4_764 1_555 ?
O2 Pb02 O7 93.356(5) 4_764 1_555 ?
O2 Pb02 O8 76.734(3) 4_764 1_555 ?
O4 Pb02 O7 92.948(4) 1_555 1_555 ?
O4 Pb02 O8 84.035(4) 1_555 1_555 ?
O7 Pb02 O8 50.542(3) 1_555 1_555 ?
C7 H1W O1W 140.860(8) 3_456 1_555 ?
C7 H1W H2W 156.262(7) 3_456 1_555 ?
C8 H1W O1W 110.210(6) 3_456 1_555 ?
C8 H1W O7 55.115(3) 3_456 3_456 ?
C8 H1W H2W 136.412(6) 3_456 1_555 ?
O1W H1W O7 164.052(8) 1_555 3_456 ?
O7 H1W H2W 149.095(7) 3_456 1_555 ?
C3 H2W C5 101.097(5) 1_556 1_556 ?
C3 H2W O1W 92.266(6) 1_556 1_555 ?
C3 H2W O6 82.362(4) 1_556 1_556 ?
C3 H2W Pb01 80.555(4) 1_556 1_555 ?
C3 H2W H1W 79.553(4) 1_556 1_555 ?
C5 H2W O1W 164.487(9) 1_556 1_555 ?
C5 H2W O4 91.564(4) 1_556 1_556 ?
C5 H2W Pb01 121.706(5) 1_556 1_555 ?
C5 H2W H1W 154.175(7) 1_556 1_555 ?
O1W H2W O4 97.695(7) 1_555 1_556 ?
O1W H2W O6 171.775(8) 1_555 1_556 ?
O1W H2W Pb01 52.517(4) 1_555 1_555 ?
O4 H2W O6 74.902(4) 1_556 1_556 ?
O4 H2W Pb01 66.787(3) 1_556 1_555 ?
O4 H2W H1W 97.604(6) 1_556 1_555 ?
O6 H2W Pb01 120.090(6) 1_556 1_555 ?
O6 H2W H1W 146.811(6) 1_556 1_555 ?
Pb01 H2W H1W 84.024(4) 1_555 1_555 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.51123(4) 1_555 ?
C1 O1 1.29569(3) 1_555 ?
C1 O2 1.22990(4) 1_555 ?
C1 O8 3.04262(9) 4_765 ?
C1 Pb02 3.01623(9) 1_555 ?
C2 C1 1.51123(4) 1_555 ?
C2 O1 2.38348(6) 1_555 ?
C2 O2 2.39926(5) 1_555 ?
C3 C4 1.49047(4) 1_555 ?
C3 O3 1.25956(4) 1_555 ?
C3 O4 1.27763(4) 1_555 ?
C3 Pb01 2.93697(8) 1_555 ?
C4 C3 1.49047(4) 1_555 ?
C4 O3 2.34574(6) 1_555 ?
C4 O4 2.39743(8) 1_555 ?
C5 C6 1.51907(4) 1_555 ?
C5 O5 1.23970(4) 1_555 ?
C5 O6 1.27832(4) 1_555 ?
C5 Pb01 2.90301(7) 1_555 ?
C6 C5 1.51907(4) 1_555 ?
C6 O5 2.40321(6) 1_555 ?
C6 O6 2.39700(7) 1_555 ?
C7 C8 1.50413(4) 1_555 ?
C7 O7 1.29583(4) 1_555 ?
C7 O8 1.25333(4) 1_555 ?
C7 Pb02 2.96319(8) 1_555 ?
C8 C7 1.50413(4) 1_555 ?
C8 O7 2.40219(8) 1_555 ?
C8 O8 2.38189(8) 1_555 ?
O1 C1 1.29569(3) 1_555 ?
O1 C2 2.38348(6) 1_555 ?
O1 O2 2.21076(8) 1_555 ?
O1 O4 3.01117(9) 1_555 ?
O1 Pb01 3.02043(7) 1_554 ?
O1 Pb02 2.38985(6) 1_555 ?
O1 Pb02 2.88144(7) 4_764 ?
O2 C1 1.22990(4) 1_555 ?
O2 C2 2.39926(5) 1_555 ?
O2 O1 2.21076(8) 1_555 ?
O2 O4 3.08707(11) 1_555 ?
O2 Pb01 2.87417(7) 1_555 ?
O2 Pb02 2.89624(7) 1_555 ?
O2 Pb02 2.62473(6) 4_765 ?
O1W O6 2.73824(8) 1_556 ?
O1W O7 2.73809(9) 3_456 ?
O1W Pb01 2.51554(7) 1_555 ?
O1W H1W 0.94578(3) 1_555 ?
O1W H2W 0.95019(3) 1_555 ?
O3 C3 1.25956(4) 1_555 ?
O3 C4 2.34574(6) 1_555 ?
O3 O4 2.23342(5) 1_555 ?
O3 Pb01 2.45761(8) 1_555 ?
O4 C3 1.27763(4) 1_555 ?
O4 C4 2.39743(8) 1_555 ?
O4 O1 3.01117(9) 1_555 ?
O4 O2 3.08707(11) 1_555 ?
O4 O3 2.23342(5) 1_555 ?
O4 Pb01 2.72220(8) 1_555 ?
O4 Pb02 2.49559(9) 1_555 ?
O5 C5 1.23970(4) 1_555 ?
O5 C6 2.40321(6) 1_555 ?
O5 O6 2.19676(6) 1_555 ?
O5 Pb01 2.69902(8) 1_555 ?
O6 C5 1.27832(4) 1_555 ?
O6 C6 2.39700(7) 1_555 ?
O6 O1W 2.73824(8) 1_554 ?
O6 O5 2.19676(6) 1_555 ?
O6 Pb01 2.37315(6) 1_555 ?
O7 C7 1.29583(4) 1_555 ?
O7 C8 2.40219(8) 1_555 ?
O7 O1W 2.73809(9) 3_554 ?
O7 O8 2.23821(5) 1_555 ?
O7 Pb02 2.72189(8) 1_555 ?
O8 C1 3.04262(9) 4_764 ?
O8 C7 1.25333(4) 1_555 ?
O8 C8 2.38189(8) 1_555 ?
O8 O7 2.23821(5) 1_555 ?
O8 Pb02 2.49987(8) 1_555 ?
Pb01 C3 2.93697(8) 1_555 ?
Pb01 C5 2.90301(7) 1_555 ?
Pb01 O1 3.02043(7) 1_556 ?
Pb01 O2 2.87417(7) 1_555 ?
Pb01 O1W 2.51554(7) 1_555 ?
Pb01 O3 2.45761(8) 1_555 ?
Pb01 O4 2.72220(8) 1_555 ?
Pb01 O5 2.69902(8) 1_555 ?
Pb01 O6 2.37315(6) 1_555 ?
Pb01 H2W 2.97808(8) 1_555 ?
Pb02 C1 3.01623(9) 1_555 ?
Pb02 C7 2.96319(8) 1_555 ?
Pb02 O1 2.38985(6) 1_555 ?
Pb02 O1 2.88144(7) 4_765 ?
Pb02 O2 2.89624(7) 1_555 ?
Pb02 O2 2.62473(6) 4_764 ?
Pb02 O4 2.49559(9) 1_555 ?
Pb02 O7 2.72189(8) 1_555 ?
Pb02 O8 2.49987(8) 1_555 ?
H1W O1W 0.94578(3) 1_555 ?
H1W H2W 1.52523(5) 1_555 ?
H2W O1W 0.95019(3) 1_555 ?
H2W Pb01 2.97808(8) 1_555 ?
H2W H1W 1.52523(5) 1_555 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H2W O6 0.94578(3) 1.79445(5) 2.73824(8) 171.775(8) 1_556
O1W H1W O7 0.95019(3) 1.81635(6) 2.73809(9) 164.052(8) 3_456

_cod_database_fobs_code 4300009