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_7009129
_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            'C57 H58 Cl2 P4 Pd2 S2'
_chemical_formula_weight         1214.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 97.9050(10)
_cell_angle_gamma                90.00
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_cell_length_a                   22.5683(7)
_cell_length_b                   11.6585(4)
_cell_length_c                   20.5798(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5363.3(3)
_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
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_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10133
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    1.005
_exptl_crystal_density_diffrn    1.504
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_refine_diff_density_max         0.530
_refine_diff_density_min         -0.564
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_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.306
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_refine_ls_number_reflns         4613
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.306
_refine_ls_R_factor_all          0.0833
_refine_ls_R_factor_obs          0.0478
_refine_ls_shift/esd_max         0.035
_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         0.0759
_refine_ls_wR_factor_obs         0.0695
_reflns_number_observed          3276
_reflns_number_total             4613
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908788e.txt
_cod_data_source_block           swp
_cod_depositor_comments
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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 
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_cod_database_code               7009129