Catalytic Adaptive Recognition of Thiol (SH) and Selenol (SeH) Groups Toward Synthesis of Functionalized Vinyl Monomers
Valentine P. Ananikov; Nikolay V. Orlov; Sergey S. Zalesskiy; Irina P. Beletskaya; Victor N. Khrustalev; Keiji Morokuma; Djamaladdin G. Musaev; Journal of the American Chemical Society 134 (2012) 6637–6649; doi:10.1021/ja210596w

data_4117817
_publ_section_title
;
 Catalytic Adaptive Recognition of Thiol (SH) and Selenol (SeH) Groups
 Toward Synthesis of Functionalized Vinyl Monomers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6637
_journal_page_last               6649
_journal_paper_doi               10.1021/ja210596w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C72 H156 Pd6 S12'
_chemical_formula_sum            'C72 H156 Pd6 S12'
_chemical_formula_weight         2045.09
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_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.763(5)
_cell_angle_beta                 100.760(5)
_cell_angle_gamma                98.377(5)
_cell_formula_units_Z            4
_cell_length_a                   16.898(4)
_cell_length_b                   20.061(5)
_cell_length_c                   28.135(7)
_cell_measurement_reflns_used    5593
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.3
_cell_volume                     9227(4)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL, v. 5.10 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0983
_diffrn_reflns_av_sigmaI/netI    0.1865
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            126848
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.451
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       needle
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     853
_refine_ls_number_reflns         44955
_refine_ls_number_restraints     240
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.2447
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1785
_reflns_number_gt                13726
_reflns_number_total             44955
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja210596w_si_002.cif
_cod_data_source_block           ZS-60
_cod_original_cell_volume        9228(4)
_cod_database_code               4117817