Re-investigation of lead(II) formate
Lanza, Arianna; Gambirasi, Arianna; Favaro, Monica; Peruzzo, Luca; Chiurato, Matteo; Nestola, Fabrizio; Acta Crystallographica Section C 69 (2013) 41–43; doi:10.1107/S010827011204913X

data_2018763
_publ_section_title
;
 Re-investigation of lead(II) formate
;
_journal_coeditor_code           SK3452
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              41
_journal_page_last               43
_journal_paper_doi               10.1107/S010827011204913X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pb (H C O2)2]'
_chemical_formula_moiety         'C2 H2 O4 Pb'
_chemical_formula_sum            'C2 H2 O4 Pb'
_chemical_formula_weight         297.24
_chemical_name_common            'Lead(II) formate'
_chemical_name_systematic
;
Poly[di-\m~4~-formato-lead(II)]
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5227(8)
_cell_length_b                   7.4153(8)
_cell_length_c                   8.7646(10)
_cell_measurement_reflns_used    2211
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      43.14
_cell_measurement_theta_min      3.60
_cell_volume                     423.92(8)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2005)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement
;
WinGX (Farrugia, 1999) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
WinGX (Farrugia, 1999) and SUPERFLIP (Palatinus & Chapuis,
2007)
;
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Stoe STADI IV diffractometer equipped with an Oxford Sapphire I CCD area
detector
;
_diffrn_measurement_method       '\f and \w 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  0.0859
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3678
_diffrn_reflns_theta_full        27.97
_diffrn_reflns_theta_max         27.97
_diffrn_reflns_theta_min         3.60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    39.681
_exptl_absorpt_correction_T_max  0.0584
_exptl_absorpt_correction_T_min  0.0107
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'[XRED (Stoe & Cie, 1999) and XSHAPE (Stoe & Cie, 2001)]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.944
_refine_ls_abs_structure_details 'Flack (1983), with 404 Bijvoet pairs'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0354
_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/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0794
_reflns_number_gt                867
_reflns_number_total             1026
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3452.cif
_cod_data_source_block           I
_cod_database_code               2018763
_cod_database_fobs_code          2018763