Redox-Active, Multinuclear (Ferrocenylethynyl)phosphanes and Their Palladium and Platinum Complexes
Baumgartner, Thomas; Fiege, Marcel; Pontzen, Florian; Arteaga-Müller, Rocio; Organometallics 25 (2006) 5657–; doi:10.1021/om0606892

data_4074483
_publ_section_title
;
 Redox-Active, Multinuclear (Ferrocenylethynyl)phosphanes and Their
 Palladium and Platinum Complexes
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              5657
_journal_paper_doi               10.1021/om0606892
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C48 H38 Fe2 I2 P2 Pd'
_chemical_formula_sum            'C48 H38 Fe2 I2 P2 Pd'
_chemical_formula_weight         1148.62
_chemical_name_common            13
_chemical_name_systematic
; 
 Bis(diphenyl(ferrocenylethynyl)phosphane)palladium diiodide 
;
_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
_cell_angle_alpha                107.208(13)
_cell_angle_beta                 101.176(19)
_cell_angle_gamma                102.58(2)
_cell_formula_units_Z            1
_cell_length_a                   7.601(3)
_cell_length_b                   12.040(2)
_cell_length_c                   13.0166(17)
_cell_measurement_reflns_used    4636
_cell_measurement_temperature    228(2)
_cell_volume                     1067.1(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      228(2)
_diffrn_measured_fraction_theta_full .998
_diffrn_measured_fraction_theta_max .998
_diffrn_measurement_device_type  CAD4
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4634
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    2.642
_exptl_absorpt_correction_T_max  0.7780
_exptl_absorpt_correction_T_min  0.3517
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.929
_refine_diff_density_min         -1.467
_refine_diff_density_rms         .246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4634
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+4.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2089
_refine_ls_wR_factor_ref         0.2159
_reflns_number_gt                3979
_reflns_number_total             4634
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0606892si20060731_040753.cif
_cod_data_source_block           APdI2
_cod_original_cell_volume        1067.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4074483