#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:30:01 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348339.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_4348339
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         Pb4,(O)2,(O2C2H3)4
_chemical_formula_sum            'C8 H12 O10 Pb4'
_chemical_formula_weight         1096.94
_chemical_name_common            'Tetralead(II) dioxo tetracetate'
_chemical_name_systematic
; 
 'Tetralead(II) dioxo tetracetate'
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.780(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9810(6)
_cell_length_b                   10.0872(4)
_cell_length_c                   15.4305(7)
_cell_measurement_reflns_used    13831
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      65.930
_cell_measurement_theta_min      1.0
_cell_volume                     1693.47(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13831
_diffrn_reflns_theta_full        65.93
_diffrn_reflns_theta_max         65.93
_diffrn_reflns_theta_min         4.38
_exptl_absorpt_coefficient_mu    76.285
_exptl_absorpt_correction_T_max  0.24626
_exptl_absorpt_correction_T_min  0.01794
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.048
_refine_diff_density_max         2.181
_refine_diff_density_min         -2.228
_refine_diff_density_rms         0.405
_refine_ls_extinction_coef       0.00038(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0452
_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)+(0.0771P)²+12.9332P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                2669
_reflns_number_total             2912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01116_si_002.cif
_cod_data_source_block           Pb2OAc2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P2/n  '
_cod_database_code               4348339
_shelx_f_squared_multiplier      1.000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
C1 C 0.0528(11) 0.1770(14) 0.0169(8) 0.039(3) Uani 1 1 d .
C2 C -0.019(2) 0.2927(19) 0.0501(14) 0.081(6) Uani 1 1 d .
H2A H -0.0402 0.3554 0.0036 0.121 Uiso 1 1 calc R
H2B H 0.0305 0.3355 0.0980 0.121 Uiso 1 1 calc R
H2C H -0.0930 0.2597 0.0694 0.121 Uiso 1 1 calc R
C3 C -0.1453(14) 0.4019(14) -0.3920(9) 0.047(3) Uani 1 1 d .
C4 C -0.1655(16) 0.5012(17) -0.4621(11) 0.060(4) Uani 1 1 d .
H4A H -0.0883 0.5402 -0.4707 0.090 Uiso 1 1 calc R
H4B H -0.2197 0.5690 -0.4461 0.090 Uiso 1 1 calc R
H4C H -0.2018 0.4594 -0.5153 0.090 Uiso 1 1 calc R
C5 C 0.1039(13) -0.0588(15) -0.3996(8) 0.044(3) Uani 1 1 d .
C6 C 0.050(2) -0.1845(17) -0.4358(14) 0.077(6) Uani 1 1 d .
H6A H -0.0185 -0.1655 -0.4799 0.115 Uiso 1 1 calc R
H6B H 0.0217 -0.2355 -0.3899 0.115 Uiso 1 1 calc R
H6C H 0.1106 -0.2340 -0.4612 0.115 Uiso 1 1 calc R
C7 C -0.2500 -0.201(2) -0.2500 0.052(5) Uani 1 2 d S
C8 C -0.2500 -0.346(2) -0.2500 0.078(8) Uani 1 2 d S
H8A H -0.1878 -0.3778 -0.2830 0.117 Uiso 0.50 1 calc PR
H8B H -0.3289 -0.3778 -0.2761 0.117 Uiso 0.50 1 calc PR
H8C H -0.2332 -0.3778 -0.1909 0.117 Uiso 0.50 1 calc PR
C9 C 0.2500 0.531(4) -0.2500 0.107(5) Uani 1 2 d S
C10 C 0.2500 0.666(3) -0.2500 0.121(16) Uani 1 2 d S
H10A H 0.2254 0.6979 -0.1963 0.181 Uiso 0.50 1 calc PR
H10B H 0.1935 0.6979 -0.2985 0.181 Uiso 0.50 1 calc PR
H10C H 0.3311 0.6979 -0.2552 0.181 Uiso 0.50 1 calc PR
O1 O 0.0881(11) 0.0867(13) 0.0684(7) 0.066(3) Uani 1 1 d .
O2 O 0.0631(10) 0.1788(10) -0.0661(7) 0.053(3) Uani 1 1 d .
O3 O -0.2307(14) 0.3394(13) -0.3696(10) 0.083(4) Uani 1 1 d .
O4 O -0.0354(12) 0.3838(17) -0.3555(8) 0.082(4) Uani 1 1 d .
O5 O 0.0303(13) 0.0183(12) -0.3644(8) 0.071(3) Uani 1 1 d .
O6 O 0.2900(11) -0.0229(13) -0.0935(11) 0.082(4) Uani 1 1 d .
O7 O -0.3268(12) -0.1419(13) -0.2097(10) 0.075(4) Uani 1 1 d .
O8 O 0.2207(17) 0.4659(16) -0.1861(14) 0.107(5) Uani 1 1 d .
O9 O 0.1295(7) 0.1996(8) -0.2275(5) 0.0318(17) Uani 1 1 d .
O10 O -0.1210(6) 0.1263(8) -0.2210(5) 0.0287(16) Uani 1 1 d .
Pb1 Pb -0.27910(4) 0.07768(5) -0.14020(3) 0.0366(2) Uani 1 1 d .
Pb2 Pb -0.02749(4) 0.32827(5) -0.19632(3) 0.0372(2) Uani 1 1 d .
Pb3 Pb 0.31131(4) 0.23729(5) -0.13978(3) 0.0369(2) Uani 1 1 d .
Pb4 Pb 0.04747(4) -0.00288(5) -0.18985(3) 0.0379(2) 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 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.0753 8.5060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -1.00 0.00 0.0210
-2.00 0.00 1.00 0.1390
2.00 0.00 -1.00 0.1120
0.00 2.00 1.00 0.0530
0.00 0.00 1.00 0.0240
0.00 0.00 -1.00 0.0080
0.00 -1.00 1.00 0.0250
0.00 1.00 -1.00 0.0320
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
O1 C1 O2 125.6(13) . .
O1 C1 C2 118.5(13) . .
O2 C1 C2 115.8(13) . .
O3 C3 O4 121.3(15) . .
O3 C3 C4 121.1(15) . .
O4 C3 C4 117.6(15) . .
O6 C5 O5 120.6(15) 2_554 .
O6 C5 C6 123.6(16) 2_554 .
O5 C5 C6 115.6(15) . .
O7 C7 O7 124(2) 2_454 .
O7 C7 C8 118.2(12) 2_454 .
O7 C7 C8 118.2(12) . .
O8 C9 O8 117(4) . 2_554
O8 C9 C10 121.4(18) . .
O8 C9 C10 121.4(18) 2_554 .
C1 O1 Pb4 121.7(9) . 3
C1 O2 Pb2 133.9(9) . .
C1 O2 Pb4 134.2(9) . .
Pb2 O2 Pb4 82.1(3) . .
C3 O3 Pb1 120.3(10) . 2_454
C3 O4 Pb2 111.7(10) . .
C5 O5 Pb4 114.2(10) . .
C5 O6 Pb3 98.2(11) 2_554 .
C7 O7 Pb1 121.2(12) . .
C9 O8 Pb3 123.6(19) . .
Pb2 O9 Pb3 114.6(3) . 2_554
Pb2 O9 Pb3 114.1(4) . .
Pb3 O9 Pb3 100.0(3) 2_554 .
Pb2 O9 Pb4 96.8(3) . .
Pb3 O9 Pb4 122.6(4) 2_554 .
Pb3 O9 Pb4 109.5(3) . .
Pb4 O10 Pb2 98.2(3) . .
Pb4 O10 Pb1 110.2(3) . 2_454
Pb2 O10 Pb1 119.1(3) . 2_454
Pb4 O10 Pb1 114.4(3) . .
Pb2 O10 Pb1 116.7(3) . .
Pb1 O10 Pb1 99.0(3) 2_454 .
O10 Pb1 O10 75.8(3) 2_454 .
O10 Pb1 O7 75.2(4) 2_454 .
O10 Pb1 O7 94.9(4) . .
O10 Pb1 O3 81.5(4) 2_454 2_454
O10 Pb1 O3 78.0(3) . 2_454
O7 Pb1 O3 156.7(5) . 2_454
O10 Pb1 Pb1 40.51(17) 2_454 2_454
O10 Pb1 Pb1 40.49(19) . 2_454
O7 Pb1 Pb1 68.9(3) . 2_454
O3 Pb1 Pb1 92.5(3) 2_454 2_454
O9 Pb2 O10 78.0(3) . .
O9 Pb2 O4 81.2(4) . .
O10 Pb2 O4 94.6(4) . .
O9 Pb2 O2 67.0(3) . .
O10 Pb2 O2 74.3(3) . .
O4 Pb2 O2 147.7(4) . .
O9 Pb2 Pb4 42.4(2) . .
O10 Pb2 Pb4 40.59(18) . .
O4 Pb2 Pb4 102.8(4) . .
O2 Pb2 Pb4 49.4(2) . .
O9 Pb3 O9 76.8(3) 2_554 .
O9 Pb3 O8 92.7(5) 2_554 .
O9 Pb3 O8 73.2(4) . .
O9 Pb3 O6 96.9(4) 2_554 .
O9 Pb3 O6 84.1(4) . .
O8 Pb3 O6 152.6(5) . .
O9 Pb3 Pb3 40.3(2) 2_554 2_554
O9 Pb3 Pb3 39.77(19) . 2_554
O8 Pb3 Pb3 69.2(4) . 2_554
O6 Pb3 Pb3 102.7(3) . 2_554
O10 Pb4 O9 77.0(3) . .
O10 Pb4 O2 74.0(3) . .
O9 Pb4 O2 65.3(3) . .
O10 Pb4 O1 79.3(3) . 3
O9 Pb4 O1 135.9(4) . 3
O2 Pb4 O1 72.6(4) . 3
O10 Pb4 O5 78.2(3) . .
O9 Pb4 O5 70.0(3) . .
O2 Pb4 O5 131.4(3) . .
O1 Pb4 O5 139.1(4) 3 .
O10 Pb4 Pb2 41.25(19) . .
O9 Pb4 Pb2 40.76(18) . .
O2 Pb4 Pb2 48.5(2) . .
O1 Pb4 Pb2 100.0(3) 3 .
O5 Pb4 Pb2 84.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.236(17) .
C1 O2 1.301(16) .
C1 C2 1.54(2) .
C3 O3 1.22(2) .
C3 O4 1.27(2) .
C3 C4 1.47(2) .
C5 O6 1.239(19) 2_554
C5 O5 1.293(19) .
C5 C6 1.48(2) .
C7 O7 1.263(16) 2_454
C7 O7 1.263(16) .
C7 C8 1.46(3) .
C9 O8 1.26(2) .
C9 O8 1.26(2) 2_554
C9 C10 1.36(5) .
O1 Pb4 2.683(11) 3
O2 Pb2 2.600(10) .
O2 Pb4 2.636(11) .
O3 Pb1 2.646(13) 2_454
O4 Pb2 2.509(12) .
O5 Pb4 2.683(13) .
O6 C5 1.239(19) 2_554
O6 Pb3 2.738(14) .
O7 Pb1 2.486(13) .
O8 Pb3 2.574(16) .
O9 Pb2 2.261(7) .
O9 Pb3 2.263(8) 2_554
O9 Pb3 2.287(8) .
O9 Pb4 2.337(8) .
O10 Pb4 2.260(8) .
O10 Pb2 2.290(8) .
O10 Pb1 2.322(8) 2_454
O10 Pb1 2.323(7) .
Pb1 O10 2.322(8) 2_454
Pb1 O3 2.646(13) 2_454
Pb1 Pb1 3.5321(9) 2_454
Pb2 Pb4 3.4385(7) .
Pb3 O9 2.263(8) 2_554
Pb3 Pb3 3.4848(9) 2_554
Pb4 O1 2.683(11) 3
