#------------------------------------------------------------------------------
#$Date: 2025-07-01 14:05:32 +0300 (Tue, 01 Jul 2025) $
#$Revision: 1184 $
#$URL: svn://crystallography.net/testcod/cif/4/30/00/4300011.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_4300011
loop_
_publ_author_name
'Martínez-Casado, Francisco J.'
'Ramos-Riesco, Miguel'
'Rodríguez-Cheda, José A.'
'Cucinotta, Fabio'
'Matesanz, Emilio'
'Miletto, Ivana'
'Gianotti, Enrica'
'Marchese, Leonardo'
'Matěj, Zdeněk'
_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_moiety         'C4 H6 O4 Pb'
_chemical_formula_sum            'C4 H6 O4 Pb'
_chemical_formula_weight         325.28
_chemical_name_common            'Lead(II) acetate polymorph beta'
_chemical_name_systematic
catena-poly[[(acetato-O,O')lead(II)]-μ-acetato-O,O':O]_polymorph-beta
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 99.4998(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   4.7983(5)
_cell_length_b                   7.1876(7)
_cell_length_c                   10.2694(10)
_cell_measurement_reflns_used    1278
_cell_measurement_temperature    410
_cell_measurement_theta_max      90.0
_cell_measurement_theta_min      0.5
_cell_volume                     349.32(6)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      410
_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       '2θ scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_wavelength     0.9938
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    8.01
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=2.00
_exptl_crystal_density_diffrn    3.093
_pd_block_diffractogram_id       Pb(Ac)2_polymorph_beta_1
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016517
_pd_meas_2theta_range_max        93.98348
_pd_meas_2theta_range_min        0.01652
_pd_meas_number_of_points        5690
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.016517
_pd_proc_2theta_range_max        93.9667
_pd_proc_2theta_range_min        -0.0003
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        3.6615
_pd_proc_ls_prof_wR_expected     8.4991
_pd_proc_ls_prof_wR_factor       5.9327
_pd_proc_wavelength              0.993800
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.70
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1278
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.3387
_cod_data_source_file            ic6b01116_si_003.cif
_cod_data_source_block           PbAc2_polymorph_beta
_cod_original_cell_volume        349.31(6)
_cod_database_code               4300011
_pd_proc_ls_prof_cr_factor       12.8996
_pd_proc_ls_prof_cwr_factor      13.0166
_pd_proc_ls_prof_cwr_expected    18.6473
_pd_proc_ls_prof_chi2            0.4873
_pd_proc_ls_prof_echi2           0.5023
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y+1/2,-z
-x,-y,-z
x,-y+1/2,z
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 0.80400 0.25000 0.65000 0.107(4) 1.00000 Uiso C
C2 1.03000 0.25000 0.76700 0.107(4) 1.00000 Uiso C
H2A 1.08290 0.37660 0.79120 0.107(4) 0.50000 Uiso H
H2B 1.19070 0.18360 0.74570 0.107(4) 0.50000 Uiso H
H2C 0.96380 0.18990 0.84150 0.107(4) 0.50000 Uiso H
C3 0.55100 0.25000 0.18600 0.107(4) 1.00000 Uiso C
C4 0.68800 0.25000 0.05900 0.107(4) 1.00000 Uiso C
H4A 0.54350 0.25000 -0.01920 0.107(4) 1.00000 Uiso H
H4B 0.80350 0.14030 0.05850 0.107(4) 0.50000 Uiso H
H4C 0.80350 0.35970 0.05850 0.107(4) 0.50000 Uiso H
O1 0.69500 0.10100 0.59710 0.107(4) 1.00000 Uiso O
O3 0.70700 0.25000 0.29500 0.107(4) 1.00000 Uiso O
O4 0.30800 0.25000 0.17600 0.107(4) 1.00000 Uiso O
Pb1 0.2906(4) 0.25000 0.41209(18) 0.0776(10) 1.00000 Uiso Pb
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 122.733(12) 1_555 1_555 ?
C2 C1 O1 122.733(12) 1_555 4_555 ?
O1 C1 O1 114.481(17) 1_555 4_555 ?
O1 C2 O1 52.567(7) 1_555 4_555 ?
C4 C3 O3 118.796(18) 1_555 1_555 ?
C4 C3 O4 119.115(15) 1_555 1_555 ?
C4 C3 Pb1 178.67(12) 1_555 1_555 ?
O3 C3 O4 122.090(16) 1_555 1_555 ?
O3 C3 Pb1 62.54(9) 1_555 1_555 ?
O4 C3 Pb1 59.55(9) 1_555 1_555 ?
C3 C4 O4 101.040(18) 1_555 1_655 ?
O3 C4 O4 52.261(8) 1_555 1_555 ?
O3 C4 O4 74.249(11) 1_555 1_655 ?
O4 C4 O4 126.51(2) 1_555 1_655 ?
C1 O1 O1 152.904(16) 1_555 3_656 ?
C1 O1 Pb1 99.40(1) 1_555 1_555 ?
C1 O1 Pb1 147.57(3) 1_555 2_646 ?
C2 O1 O1 176.094(15) 1_555 3_656 ?
C2 O1 O1 63.716(8) 1_555 4_555 ?
C2 O1 Pb1 130.26(8) 1_555 1_555 ?
C2 O1 Pb1 116.76(4) 1_555 2_646 ?
O1 O1 O1 120.152(14) 3_656 4_555 ?
O1 O1 Pb1 53.57(3) 3_656 1_555 ?
O1 O1 Pb1 59.41(3) 3_656 2_646 ?
O1 O1 Pb1 66.66(5) 4_555 1_555 ?
O1 O1 Pb1 177.14(2) 4_555 2_646 ?
Pb1 O1 Pb1 112.98(6) 1_555 2_646 ?
C3 O3 Pb1 91.31(11) 1_555 1_555 ?
C3 O3 Pb1 141.56(12) 1_555 1_655 ?
C4 O3 O4 62.228(9) 1_555 1_555 ?
C4 O3 Pb1 125.73(10) 1_555 1_555 ?
C4 O3 Pb1 107.14(7) 1_555 1_655 ?
O4 O3 Pb1 63.50(7) 1_555 1_555 ?
O4 O3 Pb1 169.37(9) 1_555 1_655 ?
Pb1 O3 Pb1 127.13(12) 1_555 1_655 ?
C3 O4 C4 161.93(3) 1_555 1_455 ?
C3 O4 Pb1 96.40(12) 1_555 1_555 ?
C4 O4 C4 126.51(2) 1_455 1_555 ?
C4 O4 O3 167.98(2) 1_455 1_555 ?
C4 O4 Pb1 101.68(7) 1_455 1_555 ?
C4 O4 O3 65.511(9) 1_555 1_555 ?
C4 O4 Pb1 131.81(10) 1_555 1_555 ?
O3 O4 Pb1 66.30(7) 1_555 1_555 ?
C3 Pb1 O1 102.42(5) 1_555 1_555 ?
C3 Pb1 O1 87.16(4) 1_555 2_656 ?
C3 Pb1 O1 87.16(4) 1_555 3_656 ?
C3 Pb1 O1 102.42(5) 1_555 4_555 ?
C3 Pb1 O3 100.98(6) 1_555 1_455 ?
O1 Pb1 O1 113.65(4) 1_555 2_656 ?
O1 Pb1 O1 67.02(3) 1_555 3_656 ?
O1 Pb1 O1 46.69(5) 1_555 4_555 ?
O1 Pb1 O3 146.64(5) 1_555 1_455 ?
O1 Pb1 O3 78.45(6) 1_555 1_555 ?
O1 Pb1 O4 124.07(6) 1_555 1_555 ?
O1 Pb1 O1 174.29(2) 2_656 3_656 ?
O1 Pb1 O1 67.02(3) 2_656 4_555 ?
O1 Pb1 O3 90.87(4) 2_656 1_455 ?
O1 Pb1 O3 87.31(5) 2_656 1_555 ?
O1 Pb1 O4 87.55(5) 2_656 1_555 ?
O1 Pb1 O1 113.65(4) 3_656 4_555 ?
O1 Pb1 O3 90.87(4) 3_656 1_455 ?
O1 Pb1 O3 87.31(5) 3_656 1_555 ?
O1 Pb1 O4 87.55(5) 3_656 1_555 ?
O1 Pb1 O3 146.64(5) 4_555 1_455 ?
O1 Pb1 O3 78.45(6) 4_555 1_555 ?
O1 Pb1 O4 124.07(6) 4_555 1_555 ?
O3 Pb1 O3 127.13(6) 1_455 1_555 ?
O3 Pb1 O4 76.93(6) 1_455 1_555 ?
O3 Pb1 O4 50.20(6) 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 1.47970(11) 1_555 ?
C1 O1 1.27351(9) 1_555 ?
C1 O1 1.27351(9) 4_555 ?
C2 C1 1.47970(11) 1_555 ?
C2 O1 2.41852(15) 1_555 ?
C2 O1 2.41852(15) 4_555 ?
C3 C4 1.55438(12) 1_555 ?
C3 O3 1.23964(9) 1_555 ?
C3 O4 1.15349(12) 1_555 ?
C3 Pb1 2.812(2) 1_555 ?
C4 C3 1.55438(12) 1_555 ?
C4 O3 2.4102(2) 1_555 ?
C4 O4 2.34338(18) 1_555 ?
C4 O4 3.0190(3) 1_655 ?
O1 C1 1.27351(9) 1_555 ?
O1 C2 2.41852(15) 1_555 ?
O1 O1 2.89055(17) 3_656 ?
O1 O1 2.1419(2) 4_555 ?
O1 Pb1 2.7028(16) 1_555 ?
O1 Pb1 2.5260(3) 2_646 ?
O3 C3 1.23964(9) 1_555 ?
O3 C4 2.4102(2) 1_555 ?
O3 O4 2.09440(17) 1_555 ?
O3 Pb1 2.496(2) 1_555 ?
O3 Pb1 2.8594(18) 1_655 ?
O4 C3 1.15349(12) 1_555 ?
O4 C4 3.0190(3) 1_455 ?
O4 C4 2.34338(18) 1_555 ?
O4 O3 2.09440(17) 1_555 ?
O4 Pb1 2.4397(19) 1_555 ?
Pb1 C3 2.812(2) 1_555 ?
Pb1 O1 2.7028(16) 1_555 ?
Pb1 O1 2.5260(3) 2_656 ?
Pb1 O1 2.5260(3) 3_656 ?
Pb1 O1 2.7028(16) 4_555 ?
Pb1 O3 2.8594(18) 1_455 ?
Pb1 O3 2.496(2) 1_555 ?
Pb1 O4 2.4397(19) 1_555 ?

_cod_database_fobs_code 4300009
