Single-Thiolato-Bridged Pd2 or PdPt Binuclear Compounds: Crystal Structure of [{Pd(C6F5)phen}(μ-SC6F5){Pt(C6F5)dppe}]SO3CF3.CH2Cl2
Rafael Usón; Miguel A. Usón; Santiago Herrero; Luis Rello; Inorganic Chemistry 37 (1998) 4473–4476; doi:10.1021/ic980015m

data_4322951
_publ_section_title
;
 Single-Thiolato-Bridged Pd2 or PdPt Binuclear Compounds: Crystal
 Structure of [{Pd(C6F5)phen}(\m-SC6F5){Pt(C6F5)dppe}]SO3CF3.CH2Cl2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4473
_journal_page_last               4476
_journal_paper_doi               10.1021/ic980015m
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C58 H34 Cl2 F18 N2 O3 P2 Pd Pt S2'
_chemical_formula_weight         1647.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_cell_angle_alpha                88.24(6)
_cell_angle_beta                 77.04(5)
_cell_angle_gamma                88.46(4)
_cell_formula_units_Z            2
_cell_length_a                   11.949(4)
_cell_length_b                   14.380(6)
_cell_length_c                   17.372(7)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.77
_cell_measurement_theta_min      20.59
_cell_volume                     2907(2)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    'Siemens SHELXTL-PLUS'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Siemens SHELXTL-PLUS'
_diffrn_ambient_temperature      200(2)
_diffrn_measurement_device       'Stoe-Siemens AED2'
_diffrn_measurement_method       \w/\2q
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0283
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9625
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  '180 min.'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.037
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .678
_exptl_absorpt_correction_type   '12 psi-scans, ellipsoid correction'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_description       parallelopipeds
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.359
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.051
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         9111
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.052
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_obs          0.0282
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+2.2870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0658
_refine_ls_wR_factor_obs         0.0617
_reflns_number_observed          7931
_reflns_number_total             9112
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic980015m.cif
_cod_data_source_block           luis
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+2.2870P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+2.2870P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2907.2(20)
_cod_database_code               4322951