Synthesis, Structure, and Catalytic Studies of Palladium and Platinum Bis-Sulfoxide Complexes
Drinkel, Emma E.; Wu, Linglin; Linden, Anthony; Dorta, Reto; Organometallics 33 (2014) 627–; doi:10.1021/om4000067

data_4082477
_publ_section_title
;
 Synthesis, Structure, and Catalytic Studies of Palladium and Platinum
 Bis-Sulfoxide Complexes
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              627
_journal_paper_doi               10.1021/om4000067
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C34 H40 O2 Pt S2, C H2 Cl2'
_chemical_formula_sum            'C35 H42 Cl2 O2 Pt S2'
_chemical_formula_weight         824.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             10-03-17
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.4078(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.63117(16)
_cell_length_b                   13.51188(11)
_cell_length_c                   14.73229(12)
_cell_measurement_reflns_used    27838
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      3
_cell_volume                     3256.15(5)
_computing_cell_refinement
'CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2010)'
_computing_data_collection
'CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2010)'
_computing_data_reduction
'CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2010)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Atlas CCD camera on \k goniostat'
_diffrn_detector_area_resol_mean 10.3801
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova, dual radiation diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            57536
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         29.54
_diffrn_reflns_theta_min         3.26
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.613
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
CrysAlisPro, Version 1.171.33.55 (Agilent Technologies, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.798
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         8443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0250P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0479
_reflns_number_gt                6383
_reflns_number_total             8443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om4000067_si_001.cif
_cod_data_source_block           11b
_cod_database_code               4082477