Mechanistic Insights into the C–S Bond Breaking in Dibenzothiophene Sulfones
Oviedo, Alberto; Arévalo, Alma; Flores-Alamo, Marcos; García, Juventino J.; Organometallics 31 (2012) 4039–; doi:10.1021/om3002729

data_4078308
_publ_section_title
;
 Mechanistic Insights into the C--S Bond Breaking in Dibenzothiophene
 Sulfones
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              4039
_journal_paper_doi               10.1021/om3002729
_journal_volume                  31
_journal_year                    2012
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H64 O4 P4 Pt2 S2, 2(C12 H8 O2 S), C6 H6'
_chemical_formula_sum            'C58 H86 O8 P4 Pt2 S4'
_chemical_formula_weight         1553.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2012-03-21T12:29:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 93.1390(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.10870(10)
_cell_length_b                   16.7375(2)
_cell_length_c                   17.0714(2)
_cell_measurement_reflns_used    15231
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.9988
_cell_measurement_theta_min      3.0443
_cell_measurement_wavelength     0.71073
_cell_volume                     3169.35(6)
_computing_cell_refinement
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_data_collection
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_data_reduction
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.4685
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0129973584
_diffrn_orient_matrix_UB_12      -0.0414933034
_diffrn_orient_matrix_UB_13      0.0032742518
_diffrn_orient_matrix_UB_21      0.0019519738
_diffrn_orient_matrix_UB_22      -0.0027146854
_diffrn_orient_matrix_UB_23      -0.0414466387
_diffrn_orient_matrix_UB_31      0.0626568919
_diffrn_orient_matrix_UB_32      0.0086870362
_diffrn_orient_matrix_UB_33      0.002909968
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21700
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    4.692
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.48 (release 15-09-2009 CrysAlis171 .NET)
        (compiled Sep 15 2009,11:49:04)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.3071
_exptl_crystal_size_mid          0.2359
_exptl_crystal_size_min          0.1155
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.65
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.999
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0378
_reflns_number_gt                5394
_reflns_number_total             6251
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om3002729_si_002.cif
_cod_data_source_block           9
_cod_original_cell_volume        3169.36(6)
_cod_database_code               4078308