Dipalladium complexes with a bridging arylene or diarylene ligand. Synthesis and CNR′ and CO insertion into the Pd‒C bonds
Kim, Yong-Joo; Song, Sang-Won; Lee, Sang-Chul; Lee, Soon-W.; Osakada, Kohtaro; Yamamoto, Takakazu; Journal of the Chemical Society, Dalton Transactions  (1998) 1775–; doi:10.1039/a800925b

data_7027904
_publ_section_title
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 Dipalladium complexes with a bridging arylene or diarylene ligand.
 Synthesis and CNR&#x2032; and CO insertion into the Pd--C bonds
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_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1775
_journal_paper_doi               10.1039/a800925b
_journal_year                    1998
_chemical_formula_sum            'C36 H68 Br2 P4 Pd2'
_chemical_formula_weight         997.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 107.31(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.225(4)
_cell_length_b                   18.720(5)
_cell_length_c                   9.101(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2313.8(12)
_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
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2968
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.664
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_F_000             1012
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_restrained_S_obs      1.118
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_obs          0.0587
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0733P)^2^+3.1979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1498
_refine_ls_wR_factor_obs         0.1326
_reflns_number_observed          2001
_reflns_number_total             2774
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b800925sup1.cif
_cod_data_source_block           925B
_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^)+(0.0733P)^2^+3.1979P] 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^)+(0.0733P)^2^+3.1979P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027904