Palladium Chemistry of 2-Ferrocenyl-1,10-phenanthroline Ligand
Durand, Jérôme; Gladiali, Serafino; Erre, Giulia; Zangrando, Ennio; Milani, Barbara; Organometallics 26 (2007) 810–; doi:10.1021/om060703a

data_4072493
_publ_section_title
;
 Palladium Chemistry of 2-Ferrocenyl-1,10-phenanthroline Ligand
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              810
_journal_paper_doi               10.1021/om060703a
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety
'C40 H30 Fe N2 P Pd 1+, C2 F3 O2 1-, C H2 Cl2'
_chemical_formula_sum            'C43 H32 Cl2 F3 Fe N2 O2 P Pd'
_chemical_formula_weight         929.83
_chemical_name_systematic
;
triphenylphosphine-(2-(1,10-phenanthroline)-ferrocenyl)-palladium(II)
trifluoroacetate dichloromethane solvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.76(3)
_cell_angle_beta                 90.78(3)
_cell_angle_gamma                98.74(2)
_cell_formula_units_Z            2
_cell_length_a                   10.708(3)
_cell_length_b                   10.965(4)
_cell_length_c                   17.713(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2002.4(11)
_computing_cell_refinement       'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_data_collection       'Nonius Xpress'
_computing_data_reduction        'Denzo-Scalepack (Macromol. Crystall., 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.64.05 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'image plate dip1030'
_diffrn_measurement_method       'laser scanner'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16790
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.8543
_exptl_absorpt_correction_T_min  0.7666
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.345
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     494
_refine_ls_number_reflns         7015
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.936
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0731
_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^)+(0.1638P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2034
_refine_ls_wR_factor_ref         0.2367
_reflns_number_gt                3271
_reflns_number_total             7015
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060703asi20061221_090009.cif
_cod_data_source_block           7
_cod_original_cell_volume        2002.4(10)
_cod_database_code               4072493