A new access to palladium‒phosphine chemistry. Formation of polynuclear palladium compounds via the oxidation of ligands in simple palladium(II) complexes
Su, Weiping; Cao, Rong; Hong, Maochun; Wu, Daxu; Lu, Jiaxi; Journal of the Chemical Society, Dalton Transactions  (2000) 1527–; doi:10.1039/a908788e

data_7009127
_publ_section_title
;
 A new access to palladium--phosphine chemistry. Formation of
 polynuclear palladium compounds via the oxidation of ligands in simple
 palladium(II) complexes
;
_journal_issue                   9
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1527
_journal_paper_doi               10.1039/a908788e
_journal_year                    2000
_chemical_formula_sum            'C31 H35 Cl0 O4.5 P2 Pd2 S4'
_chemical_formula_weight         882.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           41
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_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                   15.905(3)
_cell_length_b                   22.848(5)
_cell_length_c                   18.904(4)
_cell_measurement_temperature    293(2)
_cell_volume                     6870(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13643
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.420
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_F_000             3544
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.98(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.362
_refine_ls_goodness_of_fit_obs   1.414
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5790
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.362
_refine_ls_restrained_S_obs      1.414
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_obs          0.0469
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0005P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0827
_refine_ls_wR_factor_obs         0.0795
_reflns_number_observed          5029
_reflns_number_total             5790
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908788e.txt
_cod_data_source_block           pd3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0005P)^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^)+(0.0005P)^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        6869.7(25)
_cod_original_formula_sum        'C31 H35 Cl0 O4.50 P2 Pd2 S4'
_cod_database_code               7009127