Crystal structure of lead(II) tartrate: a redetermination
Weil, Matthias; Acta Crystallographica Section E 71 (2015) 82–84; doi:10.1107/S2056989014027376

data_2240326
_publ_section_title
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 Crystal structure of lead(II) tartrate: a redetermination
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              82
_journal_page_last               84
_journal_paper_doi               10.1107/S2056989014027376
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Pb (C4 H4 O6)]'
_chemical_formula_moiety         'C4 H4 O6 Pb'
_chemical_formula_sum            'C4 H4 O6 Pb'
_chemical_formula_weight         355.26
_chemical_name_systematic
Poly[\m~4~-tartrato-\k^6^<i>O</i>^1^,<i>O</i>^3^:<i>O</i>^1'^:<i>O</i>^2^,<i>O</i>^4^:<i>O</i>^4'^-lead]
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 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                   7.9890(2)
_cell_length_b                   8.8411(3)
_cell_length_c                   8.3434(2)
_cell_measurement_reflns_used    9854
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      40.907
_cell_measurement_theta_min      3.437
_cell_volume                     589.31(3)
_computing_cell_refinement
;
SAINT-Plus (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT-Plus (Bruker, 2013)
;
_computing_molecular_graphics
;
ATOMS (Dowty, 2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            81742
_diffrn_reflns_theta_full        43.66
_diffrn_reflns_theta_max         43.66
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    28.605
_exptl_absorpt_correction_T_max  0.1828
_exptl_absorpt_correction_T_min  0.0993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.197
_refine_diff_density_min         -2.264
_refine_ls_abs_structure_details
;
Flack (1983), 1959 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.003(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         4512
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0155P)^2^+1.1508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0415
_reflns_number_gt                3836
_reflns_number_total             4512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su5041sup1.cf
_cod_data_source_block           I
_cod_database_code               2240326
_cod_database_fobs_code          2240326