Unraveling the Decomposition Process of Lead(II) Acetate: Anhydrous Polymorphs, Hydrates, and Byproducts and Room Temperature Phosphorescence.
Martínez-Casado, Francisco J; Ramos-Riesco, Miguel; Rodríguez-Cheda, José A; Cucinotta, Fabio; Matesanz, Emilio; Miletto, Ivana; Gianotti, Enrica; Marchese, Leonardo; Matěj, Zdeněk; Inorganic chemistry 55 (2016) 8576–8586; doi:10.1021/acs.inorgchem.6b01116

data_4348336
_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         'C8 H14 O9 Pb2'
_chemical_formula_sum            'C8 H14 O9 Pb2'
_chemical_formula_weight         668.57
_chemical_name_common            'Lead(II) acetate hemihydrate'
_chemical_name_systematic
; 
 '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_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.646(3)
_cell_length_b                   17.632(4)
_cell_length_c                   5.3720(11)
_cell_measurement_reflns_used    3096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.38
_cell_measurement_theta_min      3.13
_cell_volume                     1387.3(5)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'XDS (Kabsch, 1993)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Mercury (Version 3.1; Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.65
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'MAR225 CCD area-detector'
_diffrn_measurement_method       'f\ scans'
_diffrn_radiation_monochromator  'silicon(111) double crystal monochromator'
_diffrn_radiation_source         'undulator radiation'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0470
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            20092
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.38
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    27.588
_exptl_absorpt_correction_T_max  0.0595
_exptl_absorpt_correction_T_min  0.0317
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.877
_refine_diff_density_rms         0.269
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.171(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3090
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0462P)^2^+4.2060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0860
_reflns_number_gt                2831
_reflns_number_total             3090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01116_si_002.cif
_cod_data_source_block           PbAc2Hemi
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' 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      Pna2(1)
_cod_database_code               4348336
_exptl_absorpt_correction_t_ave  0.0479
_shelx_f_squared_multiplier      1.000