Insertion of platinum and palladium into a sulfur(IV)-sulfur(II) bond of a sulfur-substituted sulfurane.
Kano, Naokazu; Kusaka, Shinpei; Kawashima, Takayuki; Dalton transactions (Cambridge, England : 2003) 39 (2010) 456–460; doi:10.1039/b911566h

data_7024140
_publ_section_title
;
 Insertion of platinum and palladium into a sulfur(IV)-sulfur(II) bond of
 a sulfur-substituted sulfurane.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              456
_journal_page_last               460
_journal_paper_doi               10.1039/b911566h
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety         'C47 H35 F6 O P Pt S2, 1.5(C6 H6)'
_chemical_formula_sum            'C56 H44 F6 O P Pt S2'
_chemical_formula_weight         1137.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.8966(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.677(6)
_cell_length_b                   24.536(9)
_cell_length_c                   14.131(6)
_cell_measurement_reflns_used    13551
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.9999
_cell_volume                     4708(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14.5666
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 25.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 45.0282
2theta: 19.7982
scan:
Number of images: 600
Slice: -70.0000 - 110.0000
Image width: 0.3000
Exp time: 25.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 90.0000
XTD: 45.0282
2theta: 19.7982

;
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_device_details
;
AFC8: Eulerian 3-circle
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.0099
_diffrn_orient_matrix_UB_12      -0.0724
_diffrn_orient_matrix_UB_13      -0.0094
_diffrn_orient_matrix_UB_21      0.0270
_diffrn_orient_matrix_UB_22      0.0002
_diffrn_orient_matrix_UB_23      -0.0305
_diffrn_orient_matrix_UB_31      0.0510
_diffrn_orient_matrix_UB_32      -0.0215
_diffrn_orient_matrix_UB_33      0.0449
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            28581
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    3.168
_exptl_absorpt_correction_T_max  0.7424
_exptl_absorpt_correction_T_min  0.5047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998), Rigaku, Private communication
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.843
_refine_diff_density_min         -1.785
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8250
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0949P)^2^+12.2708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1884
_reflns_number_gt                6306
_reflns_number_total             8250
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911566h.txt
_cod_data_source_block           pt1220
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7024140