[Pd3(PPh3)4]2+, a New Palladium Triphenylphosphine Complex
S. Kannan; Alan J. James; Paul R. Sharp; Journal of the American Chemical Society 120 (1998) 215–216; doi:10.1021/ja973411x

data_4116663
_publ_contact_author
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Paul R. Sharp
Department of Chemistry
University of Missouri
Columbia, MO 65211
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_publ_contact_author_email       chemprs@showme.missouri.edu
_publ_contact_author_fax         1-573-882-2574
_publ_contact_author_phone       1-573-882-7715
_publ_section_title
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 [Pd3(PPh3)4]2+, a New Palladium Triphenylphosphine Complex
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              215
_journal_page_last               216
_journal_paper_doi               10.1021/ja973411x
_journal_volume                  120
_journal_year                    1998
_chemical_formula_structural     '[Pd3(PPh3)4]2+   2BF4-'
_chemical_formula_sum            'C79 H78 B2 Cl2 F8 O2 P4 Pd3'
_chemical_formula_weight         1747.01
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 108.7850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.1169(13)
_cell_length_b                   15.0359(8)
_cell_length_c                   21.0036(12)
_cell_measurement_temperature    173(2)
_cell_volume                     6911.6(7)
_computing_cell_refinement
'Siemens SMART Software Reference Manual (1994)'
_computing_data_collection
'Siemens SMART Software Reference Manual (1994)'
_computing_data_reduction        'Siemens SAINT version 4'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXLTL (Sheldrick, 1994)'
_computing_structure_solution
'SHELXTL version 5 (Sheldrick, 1994), RES2INS (Len Barbour, 1996)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0409
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20244
_diffrn_reflns_theta_max         27.18
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.014
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.812251
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.964
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         7550
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_obs          0.0480
_refine_ls_shift/esd_max         0.229
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+45.7991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1411
_refine_ls_wR_factor_obs         0.1307
_reflns_number_observed          5990
_reflns_number_total             7550
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja973411x.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0713P)^2^+45.7991P] 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^)+(0.0713P)^2^+45.7991P] 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               4116663