Pb(II)-Promoted Amide Cleavage: Mechanistic Comparison to a Zn(II) Analogue
Eric S. Elton; Tingting Zhang; Rajeev Prabhakar; Atta M. Arif; Lisa M. Berreau; Inorganic Chemistry 52 (2013) 11480–11492; doi:10.1021/ic401782x

data_4336303
_publ_section_title
;
 Pb(II)-Promoted Amide Cleavage: Mechanistic Comparison to a Zn(II)
 Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11480
_journal_page_last               11492
_journal_paper_doi               10.1021/ic401782x
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C21 H30 N6 O7 Pb S'
_chemical_formula_sum            'C21 H30 N6 O7 Pb S'
_chemical_formula_weight         717.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.3770(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.70150(1)
_cell_length_b                   15.6611(2)
_cell_length_c                   15.8963(2)
_cell_measurement_reflns_used    6203
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     2620.60(5)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11303
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    6.569
_exptl_absorpt_correction_T_max  0.5595
_exptl_absorpt_correction_T_min  0.3843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.802
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       0.00091(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0237
_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^)+(0.0174P)^2^+1.1186P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0485
_reflns_number_gt                4990
_reflns_number_total             6011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401782x_si_002.cif
_cod_data_source_block           usu217
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4336303