A straightforward zinc-catalysed reduction of sulfoxides to sulfides
Enthaler, Stephan; Catalysis Science & Technology 1 (2011) 104–; doi:10.1039/c0cy00039f

data_1556271
_publ_section_title
;
 A straightforward zinc-catalysed reduction of sulfoxides to sulfides
;
_journal_issue                   1
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              104
_journal_paper_doi               10.1039/c0cy00039f
_journal_volume                  1
_journal_year                    2011
_chemical_formula_sum            'C33.33 H0 F4 O6.67 S4 Zn0.67'
_chemical_formula_weight         754.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        '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                83.554(3)
_cell_angle_beta                 88.085(3)
_cell_angle_gamma                73.117(3)
_cell_formula_units_Z            3
_cell_length_a                   10.5817(4)
_cell_length_b                   13.8939(5)
_cell_length_c                   19.8576(8)
_cell_measurement_temperature    173(2)
_cell_volume                     2775.99(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0768
_diffrn_reflns_av_sigmaI/netI    0.1608
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21815
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_exptl_absorpt_coefficient_mu    0.739
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.821
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9791
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1177
_reflns_number_gt                5071
_reflns_number_total             9791
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cy00039f.txt
_cod_data_source_block           x:\x-ray\e48\e48
_cod_original_cell_volume        2775.99(18)
_cod_database_code               1556271