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_7027758
_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            'C73 H82 N2 O4.5 P3 Pd3 S2'
_chemical_formula_weight         1535.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.985(9)
_cell_length_b                   24.213(10)
_cell_length_c                   26.926(16)
_cell_measurement_reflns_used    55
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      9.46
_cell_measurement_theta_min      1.79
_cell_volume                     14985(12)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_measurement_device       'Siemens P4'
_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  0.1146
_diffrn_reflns_av_sigmaI/netI    0.2816
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            15236
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.75
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.878
_exptl_absorpt_correction_T_max  0.454
_exptl_absorpt_correction_T_min  0.432
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             6280
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.921
_refine_ls_goodness_of_fit_obs   1.240
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         13173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_restrained_S_obs      1.240
_refine_ls_R_factor_all          0.2803
_refine_ls_R_factor_obs          0.0821
_refine_ls_shift/esd_max         0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2949
_refine_ls_wR_factor_obs         0.1798
_reflns_number_observed          3071
_reflns_number_total             13177
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            906444csup1.cif
_cod_data_source_block           ab257
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0908P)^2^+0.0000P] 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^)+(0.0908P)^2^+0.0000P] 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        14985.0(126)
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C73 H82 N2 O4.50 P3 Pd3 S2'
_cod_database_code               7027758