Oxidation of palladium powder by the adduct Ph2P(S)NHP(S)Ph2·I2. Crystal structure of PdL2
Abbati, G. Luca; Aragoni, M. Carla; Arca, Massimiliano; Devillanova, Francesco A.; Fabretti, Antonio C.; Garau, Alessandra; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano; Journal of the Chemical Society, Dalton Transactions  (2001) 1105–; doi:10.1039/b009286j

data_7010456
_publ_section_title
;
 Oxidation of palladium powder by the adduct
 Ph2P(S)NHP(S)Ph2&#x00B7;I2. Crystal structure of PdL2
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1105
_journal_paper_doi               10.1039/b009286j
_journal_year                    2001
_chemical_compound_source        Synthesis
_chemical_formula_moiety         '[Pd(C24H20P2S2N)2]'
_chemical_formula_sum            'C48 H40 N2 P4 Pd S4'
_chemical_formula_weight         1003.41
_chemical_name_systematic
; 
? 
;
_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-93
_cell_angle_alpha                112.140(10)
_cell_angle_beta                 100.220(10)
_cell_angle_gamma                105.204(11)
_cell_formula_units_Z            1
_cell_length_a                   8.8384(10)
_cell_length_b                   11.516(2)
_cell_length_c                   13.328(2)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.88
_cell_measurement_theta_min      6.53
_cell_volume                     1153.2(3)
_computing_cell_refinement       'CAD-4 Software. V5.0. (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 Software. V5.0. (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP (Enraf-Nonius, 1985)'
_computing_molecular_graphics    'ZORTEP (Szolnai, 1997)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et. al, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD4 automatic diffractometer'
_diffrn_measurement_method       'omega-2theta scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4550
_diffrn_reflns_theta_max         31.37
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9581
_exptl_absorpt_correction_type   'empirical, psi-scans'
_exptl_crystal_colour            'Ambered red'
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       'Elonged blocks'
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.046
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4385
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0389
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0821
_refine_ls_wR_factor_obs         0.0821
_reflns_number_observed          4385
_reflns_number_total             4385
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b009286j.txt
_cod_data_source_block           135dv
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0446P)^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^)+(0.0446P)^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        1153.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010456