Reactions of {[Pd(μ-SC6F5)(μ-dppm)Pd](μ-SC6F5)}4.2O(C2H5)2. Crystal Structures of the Complexes [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(SC6F5)].1.4CH2Cl2 and [(Ph3P)Pd(μ-SC6F5)(μ-dppm)Pd(PPh3)]SO3CF3.2CH2Cl2 and ab Initio MO Calculations on the Model Systems [(H3P)Pd(μ-H2PCH2PH2)(μ-SH)Pd(PH3)]+ and [(H3P)Pd(μ-H2PCH2PH2)Pd(PH3)]2+
Rafael Usón; Juan Forniés; Javier Fernández Sanz; Miguel A. Usón; Isabel Usón; Santiago Herrero; Inorganic Chemistry 36 (1997) 1912–1922; doi:10.1021/ic960818e

data_4323391
_publ_section_title
;
 Reactions of {[Pd(\m-SC6F5)(\m-dppm)Pd](\m-SC6F5)}4.2O(C2H5)2. Crystal
 Structures of the Complexes
 [(Ph3P)Pd(\m-SC6F5)(\m-dppm)Pd(SC6F5)].1.4CH2Cl2 and
 [(Ph3P)Pd(\m-SC6F5)(\m-dppm)Pd(PPh3)]SO3CF3.2CH2Cl2 and ab Initio MO
 Calculations on the Model Systems [(H3P)Pd(\m-H2PCH2PH2)(\m-SH)Pd(PH3)]+
 and [(H3P)Pd(\m-H2PCH2PH2)Pd(PH3)]2+
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1912
_journal_page_last               1922
_journal_paper_doi               10.1021/ic960818e
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C56.4 H39.8 Cl2.8 F10 P3 Pd2 S2'
_chemical_formula_weight         1376.57
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.034(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.054(2)
_cell_length_b                   26.528(5)
_cell_length_c                   16.532(2)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      14.4
_cell_measurement_theta_min      12.5
_cell_volume                     5713.4(16)
_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/\q
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7811
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.630
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   'psi scans, ellipsoid correction'
_exptl_crystal_colour            'Dichroic red/green'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       Parallellopipeds
_exptl_crystal_F_000             2739
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.49
_refine_diff_density_max         1.416
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.097
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         7456
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.101
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_obs          0.0559
_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^)+(0.0763P)^2^+28.6693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1591
_refine_ls_wR_factor_obs         0.1441
_reflns_number_observed          5769
_reflns_number_total             7457
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic960818e_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+28.6693P] 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^)+(0.0763P)^2^+28.6693P] 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        5713.3(14)
_cod_original_formula_sum        'C56.40 H39.80 Cl2.80 F10 P3 Pd2 S2'
_cod_database_code               4323391