Lead(II) oxydiacetate hydrate
Norberg, Stefan; Svensson, Göran; Albertsson, Jörgen; Acta Crystallographica Section C 55 (1999) 356–358; doi:10.1107/S0108270198014115

data_2008249
_publ_section_title
;
 Lead(II) oxydiacetate hydrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              356
_journal_page_last               358
_journal_paper_doi               10.1107/S0108270198014115
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pb (C4 H4 O5) (H2 O)]'
_chemical_formula_moiety         'C4 H6 O6 Pb'
_chemical_formula_structural     'Pb (C4 H4 O5)(H2 O)'
_chemical_formula_sum            'C4 H6 O6 Pb'
_chemical_formula_weight         357.28
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.9403(5)
_cell_length_b                   9.9480(7)
_cell_length_c                   9.5931(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      19
_cell_volume                     662.33(8)
_computing_cell_refinement       'Xtal3.4 (Hall et al., 1995)'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        Xtal3.4
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'TEXSAN for Windows (Molecular Structure Corporation, 1997)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2166
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         3
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    25.452
_exptl_absorpt_correction_T_max  0.194
_exptl_absorpt_correction_T_min  0.089
_exptl_absorpt_correction_type   'Gaussian (Hall et al., 1995)'
_exptl_crystal_colour            'Clear, colourless'
_exptl_crystal_density_diffrn    3.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         4.287
_refine_diff_density_min         -3.698
_refine_ls_extinction_coef       0.0044(8)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_all   1.158
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1006
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.156
_refine_ls_restrained_S_obs      1.196
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.044
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0665P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.129
_refine_ls_wR_factor_ref         0.112
_reflns_number_gt                729
_reflns_number_total             1006
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1511.cif
_cod_data_source_block           sk1249
_cod_original_sg_symbol_Hall     '-P 2ac 2n '
_cod_database_code               2008249