Reactivity of the palladium dimer [Pd2(μ-SO2)(μ-dba)(PBz3)2]. Syntheses and structural characterisation of [Pd3(μ-SO2)3(PBz3)3], [Pd2(μ-SO2)(μ-dppm)(PBz3)2], [Pd(SO2)(PBz3)2], [Pd3(μ-CO)2(μ-SO2)(PBz3)3] and [Pd3(μ-SO2)2(CNBut )2(PBz3)3] (Bz = benzyl) †
Arifhodzic-Radojevic, Sanja; Burrows, Andrew D.; Choi, Nick; McPartlin, Mary; Mingos, D. Michael P.; Tarlton, Stephen V.; Vilar, Ramón; Journal of the Chemical Society, Dalton Transactions  (1999) 3981–; doi:10.1039/a906444c

data_7027757
_publ_section_title
;
 Reactivity of the palladium dimer [Pd2(\m-SO2)(\m-dba)(PBz3)2]. Syntheses
 and structural characterisation of [Pd3(\m-SO2)3(PBz3)3],
 [Pd2(\m-SO2)(\m-dppm)(PBz3)2], [Pd(SO2)(PBz3)2],
 [Pd3(\m-CO)2(\m-SO2)(PBz3)3] and [Pd3(\m-SO2)2(CNBut&#x200A;)2(PBz3)3]
 (Bz&#x2005;=&#x2005;benzyl)&#x200A;&#x2020;
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3981
_journal_paper_doi               10.1039/a906444c
_journal_year                    1999
_chemical_formula_sum            'C43 H44 Cl2 O2 P2 Pd S'
_chemical_formula_weight         864.08
_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-97
_cell_angle_alpha                84.427(12)
_cell_angle_beta                 87.305(16)
_cell_angle_gamma                64.216(14)
_cell_formula_units_Z            2
_cell_length_a                   9.931(3)
_cell_length_b                   11.331(2)
_cell_length_c                   19.275(4)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.64
_cell_volume                     1943.8(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_method       'Theta/2 theta'
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5108
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         21.00
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        83.13
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.788
_exptl_absorpt_correction_T_max  0.789350
_exptl_absorpt_correction_T_min  0.388193
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.249
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4178
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.246
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+39.1163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2234
_refine_ls_wR_factor_ref         0.2344
_reflns_number_gt                3452
_reflns_number_total             4178
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            906444csup1.cif
_cod_data_source_block           sy173
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_cell_volume        1943.9(8)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7027757