Rapid, Catalytic Hydrolysis of Methionine-Containing Dipeptides by a Dinuclear Palladium(II) Complex Having Thiolate Bridging Ligands
Gail B. Karet; Nenad M. Kostić; Inorganic Chemistry 37 (1998) 1021–1027; doi:10.1021/ic970461u

data_4322659
_publ_contact_author
;Nenad M. Kosti\'c
Department of Chemistry
Iowa State University
Ames, IA 50011
;
_publ_contact_author_email       nenad@iastate.edu
_publ_contact_author_fax         515-294-0105
_publ_contact_author_phone       515-294-7715
_publ_section_title
;
 Rapid, Catalytic Hydrolysis of Methionine-Containing Dipeptides by a
 Dinuclear Palladium(II) Complex Having Thiolate Bridging Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1021
_journal_page_last               1027
_journal_paper_doi               10.1021/ic970461u
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C12 H10 Cl4 S2 Pd2, 2(C24 H20 As)'
_chemical_formula_sum            'C60 H50 As2 Cl4 Pd2 S2'
_chemical_formula_weight         1339.56
_chemical_name_systematic
; 
Bis(tetraphenyl arsonium) tetrachlorobis(phenylthiolato)dipalladium
;
_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
_cell_angle_alpha                94.62(3)
_cell_angle_beta                 91.16(3)
_cell_angle_gamma                103.66(3)
_cell_formula_units_Z            2
_cell_length_a                   9.924(2)
_cell_length_b                   13.135(3)
_cell_length_c                   22.036(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.10
_cell_measurement_theta_min      5.71
_cell_volume                     2779.8(11)
_computing_cell_refinement       'CAD4 V5.0 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD4 V5.0 (Enraf-Nonius, 1989)'
_computing_data_reduction        'SHELXTL-PLUS V4.0 (Siemens, 1990)'
_computing_molecular_graphics    'SHELXTL-PLUS V4.0 (Siemenst, 1990)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL-PLUS V4.0 (Siemens, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonious CAD4'
_diffrn_measurement_method       \w-2\q
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14906
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count no
_diffrn_standards_interval_time  '60 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.577
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   Shelxtl
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'Diamond shaped'
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         12695
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.1848
_refine_ls_R_factor_obs          0.0696
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0686P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1783
_refine_ls_wR_factor_obs         0.1372
_reflns_number_observed          6268
_reflns_number_total             12698
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970461u.cif
_cod_data_source_block           str590
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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^)+(
0.0686P)^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^)+( 0.0686P)^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        2779.8(10)
_cod_database_code               4322659