Insertion reactions of alkynes and organic isocyanides into the palladium-carbon bond of dimetallic Fe-Pd alkoxysilyl complexes.
Knorr, Michael; Jourdain, Isabelle; Braunstein, Pierre; Strohmann, Carsten; Tiripicchio, Antonio; Ugozzoli, Franco; Dalton transactions (Cambridge, England : 2003)  (2006) 5248–5258; doi:10.1039/b610324c

data_7007794
_publ_section_title
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 Insertion reactions of alkynes and organic isocyanides into the
 palladium-carbon bond of dimetallic Fe-Pd alkoxysilyl complexes.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5248
_journal_page_last               5258
_journal_paper_doi               10.1039/b610324c
_journal_year                    2006
_chemical_formula_moiety         ' C47 H45 Fe N O10 P2 Pd Si, C H2 Cl2'
_chemical_formula_sum            'C48 H47 Cl2 Fe N O10 P2 Pd Si'
_chemical_formula_weight         1121.05
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.378(3)
_cell_length_b                   21.533(3)
_cell_length_c                   20.077(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      4
_cell_volume                     10107(2)
_computing_cell_refinement       'Philips PW1100'
_computing_data_collection       'Philips PW1100'
_computing_data_reduction        difau
_computing_molecular_graphics    ortep-3
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       't/2t scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    1.1492
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7070
_diffrn_reflns_theta_full        23.07
_diffrn_reflns_theta_max         23.07
_diffrn_reflns_theta_min         3.14
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        0.94
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   difau
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4576
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.645
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         7070
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.647
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0504P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1202
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                2303
_reflns_number_total             7070
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610324c.txt
_cod_data_source_block           br53
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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 
;
_cod_database_code               7007794