Synthesis and Structural Characterization of Configurational Isomers of Tungsten-Palladium Complexes with Bridging Diphenyl(dithioalkoxycarbonyl)phosphine as a Ligand and Phosphine Transfer from Tungsten to Palladium
Kuang-Hway Yih; Gene-Hsiang Lee; Yu Wang; Inorganic Chemistry 39 (2000) 2445–2451; doi:10.1021/ic9904438

data_4321015
_publ_section_title
;
 Synthesis and Structural Characterization of Configurational Isomers of
 Tungsten-Palladium Complexes with Bridging
 Diphenyl(dithioalkoxycarbonyl)phosphine as a Ligand and Phosphine
 Transfer from Tungsten to Palladium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2445
_journal_page_last               2451
_journal_paper_doi               10.1021/ic9904438
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'W Pd S2 P3 O5 N C59 H47 Cl3 '
_chemical_formula_sum            'C59 H47 Cl3 N O5 P3 Pd S2 W'
_chemical_formula_weight         1403.66
_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'
_cell_angle_alpha                81.29(5)
_cell_angle_beta                 80.88(3)
_cell_angle_gamma                88.821(10)
_cell_formula_units_Z            2
_cell_length_a                   11.692(3)
_cell_length_b                   13.602(9)
_cell_length_c                   18.471(10)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.38
_cell_measurement_theta_min      9.31
_cell_volume                     2867(3)
_computing_cell_refinement       'NONIUS CAD4'
_computing_data_collection       'NONIUS CAD4'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    'NRCVAX ORTEP'
_computing_publication_material  'NRCVAX TABLES'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7500
_diffrn_reflns_theta_max         22.44
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.55
_exptl_absorpt_correction_T_max  0.5716
_exptl_absorpt_correction_T_min  0.4519
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_F_000             1389.58
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.37
_refine_diff_density_min         -0.80
_refine_ls_extinction_coef       10236(678)
_refine_ls_extinction_method     Larson
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_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.0001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.044
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          5365
_reflns_number_total             7486
_reflns_observed_criterion       'Inet > 2.0\s(Inet)'
_cod_data_source_file            ic9904438_4.cif
_cod_data_source_block           IC2976
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(\s^2^(F)+0.0001F^2^)' 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^(F)+0.0001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'W Pd S2 P3 O5 N C59 H47 Cl3 '
_cod_database_code               4321015