#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:30:01 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232880 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/83/4348338.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_4348338
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         Pb1,(O2C2H3)2
_chemical_formula_sum            'C4 H6 O4 Pb'
_chemical_formula_weight         325.28
_chemical_name_common            'Lead(II) acetate. polymorph beta'
_chemical_name_systematic
; 
 'Lead(II) acetate. beta polymorph '
;
_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_H-M   'P 1 21/m 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                 99.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.7920(10)
_cell_length_b                   7.1480(14)
_cell_length_c                   10.058(2)
_cell_measurement_reflns_used    422
_cell_measurement_temperature    348(2)
_cell_measurement_theta_max      23.950
_cell_measurement_theta_min      1.0
_cell_volume                     339.81(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'CCD Server Software Huber'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Mercury 1.4.2. and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      348(2)
_diffrn_detector_area_resol_mean 9.77
_diffrn_measured_fraction_theta_full 0.854
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  ADSCq210rCCD-HUBER
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  Synchrotron
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75130
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            422
_diffrn_reflns_theta_full        23.95
_diffrn_reflns_theta_max         23.95
_diffrn_reflns_theta_min         4.34
_exptl_absorpt_coefficient_mu    27.640
_exptl_absorpt_correction_T_max  0.0221
_exptl_absorpt_correction_T_min  0.0056
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details
;
Interpolation using  Int.Tab. Vol. C (1992) p. 523,Tab. 6.3.3.3
for values of muR in the range 0-2.5, and Int.Tab. Vol.II (1959)
p.302; Table 5.3.6 B for muR in the range 2.6-10.0.
The interpolation procedure of C.W.Dwiggins Jr (Acta Cryst.(1975)
A31,146-148) is used with some modification.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.179
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_size_rad          0.1500
_refine_diff_density_max         2.300
_refine_diff_density_min         -1.589
_refine_diff_density_rms         0.199
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0841
_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)+(0.1103P)²+1.9236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2325
_reflns_number_gt                391
_reflns_number_total             422
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01116_si_002.cif
_cod_data_source_block           PbAc2_poly_beta
_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      P21/m
_cod_database_code               4348338
_exptl_absorpt_correction_t_ave  0.0157
_shelx_f_squared_multiplier      1.000
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_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 0.804(8) 0.2500 0.650(5) 0.111(11) Uani 1 2 d S
C2 C 1.030(15) 0.2500 0.767(4) 0.138(19) Uani 1 2 d S
H2A H 1.0829 0.3766 0.7912 0.206 Uiso 0.50 1 calc PR
H2B H 1.1907 0.1836 0.7457 0.206 Uiso 0.50 1 calc PR
H2C H 0.9638 0.1899 0.8415 0.206 Uiso 0.50 1 calc PR
C3 C 0.551(10) 0.2500 0.186(5) 0.133(15) Uani 1 2 d S
C4 C 0.688(11) 0.2500 0.059(7) 0.15(3) Uani 1 2 d S
H4A H 0.5435 0.2500 -0.0192 0.227 Uiso 1 2 calc SR
H4B H 0.8035 0.1403 0.0585 0.227 Uiso 0.50 1 calc PR
H4C H 0.8035 0.3597 0.0585 0.227 Uiso 0.50 1 calc PR
O1 O 0.695(4) 0.101(4) 0.5971(17) 0.133(8) Uani 1 1 d .
O3 O 0.707(7) 0.2500 0.295(4) 0.145(8) Uani 1 2 d S
O4 O 0.308(6) 0.2500 0.176(4) 0.145(8) Uani 1 2 d S
Pb1 Pb 0.2868(3) 0.2500 0.41325(15) 0.1050(13) Uani 1 2 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0018 '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 0.0124 0.0069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -4.7105 11.0557 '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
O1 C1 O1 115(4) 4_565 .
O1 C1 C2 122.4(19) 4_565 .
O1 C1 C2 122.4(19) . .
O4 C3 O3 123(6) . .
O4 C3 C4 120(5) . .
O3 C3 C4 118(4) . .
O4 C3 Pb1 59(3) . .
O3 C3 Pb1 64(3) . .
C4 C3 Pb1 179(3) . .
C1 O1 Pb1 147.7(19) . 3_656
C1 O1 Pb1 99(2) . .
Pb1 O1 Pb1 113.2(8) 3_656 .
C3 O3 Pb1 90(3) . .
C3 O4 Pb1 97(3) . .
O4 Pb1 O3 50.3(11) . .
O4 Pb1 O1 87.2(4) . 2_656
O3 Pb1 O1 86.8(5) . 2_656
O4 Pb1 O1 87.2(4) . 3_656
O3 Pb1 O1 86.8(5) . 3_656
O1 Pb1 O1 173.4(10) 2_656 3_656
O4 Pb1 O1 122.7(8) . .
O3 Pb1 O1 76.9(9) . .
O1 Pb1 O1 113.5(7) 2_656 .
O1 Pb1 O1 66.8(8) 3_656 .
O4 Pb1 O1 122.7(8) . 4_565
O3 Pb1 O1 76.9(9) . 4_565
O1 Pb1 O1 66.8(8) 2_656 4_565
O1 Pb1 O1 113.5(7) 3_656 4_565
O1 Pb1 O1 46.8(13) . 4_565
O4 Pb1 C3 24.2(10) . .
O3 Pb1 C3 26.0(12) . .
O1 Pb1 C3 86.7(5) 2_656 .
O1 Pb1 C3 86.7(5) 3_656 .
O1 Pb1 C3 100.8(10) . .
O1 Pb1 C3 100.8(10) 4_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.26(4) 4_565
C1 O1 1.26(4) .
C1 C2 1.47(7) .
C3 O4 1.15(5) .
C3 O3 1.22(6) .
C3 C4 1.53(8) .
C3 Pb1 2.79(6) .
O1 Pb1 2.51(3) 3_656
O1 Pb1 2.682(19) .
O3 Pb1 2.50(3) .
O4 Pb1 2.41(4) .
Pb1 O1 2.51(3) 2_656
Pb1 O1 2.51(3) 3_656
Pb1 O1 2.682(19) 4_565
