Redetermination of (<small>D</small>-penicillaminato)lead(II)
Schell, Adam C.; Parvez, Masood; Jalilehvand, Farideh; Acta Crystallographica Section E 68 (2012) m489–m490; doi:10.1107/S1600536812011877

data_2234203
_publ_section_title
;
 Redetermination of (<small>D</small>-penicillaminato)lead(II)
;
_journal_coeditor_code           HB6608
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m489
_journal_page_last               m490
_journal_paper_doi               10.1107/S1600536812011877
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Pb (C5 H9 N O2 S)]'
_chemical_formula_moiety         'C5 H9 N O2 Pb S'
_chemical_formula_sum            'C5 H9 N O2 Pb S'
_chemical_formula_weight         354.38
_chemical_name_common            (D-penicillaminato)lead(II)
_chemical_name_systematic
;
<i>catena</i>-poly[(\m-2-amino-3-methyl-3-sulfidobutanoato)lead(II)]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.72(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.251(4)
_cell_length_b                   6.179(3)
_cell_length_c                   10.259(6)
_cell_measurement_reflns_used    2175
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      3.4
_cell_volume                     377.5(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6589
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.4
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.562
_exptl_absorpt_correction_T_max  0.6611
_exptl_absorpt_correction_T_min  0.3446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SORTAV</i>; Blessing, 1997)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    3.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.758
_refine_diff_density_min         -3.166
_refine_ls_abs_structure_details 'Flack (1983), 966 Friedel pairs'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2157
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0541P)^2^+1.7279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0816
_refine_ls_wR_factor_ref         0.0846
_reflns_number_gt                2027
_reflns_number_total             2157
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6608.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2234203
_cod_database_fobs_code          2234203