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_4072492
_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         'C24 H18 Fe N3 Pd 1+, P F6 1-, C H2 Cl2'
_chemical_formula_sum            'C25 H20 Cl2 F6 Fe N3 P Pd'
_chemical_formula_weight         740.56
_chemical_name_systematic
;
acetonitrile-(2-(1,10-phenanthroline)-ferrocenyl)-palladium(II) 
exafluorophosphate dichloromethane solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.105(3)
_cell_length_b                   22.529(5)
_cell_length_c                   11.948(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2700.6(14)
_computing_cell_refinement       'Denzo (Otwinowski & Minor 1997)'
_computing_data_collection       'Supergui (Nonius BV, 1997-2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep3/windows (Farrugia,1997)'
_computing_publication_material  'Wingx 1.70.00 (Farrugia, 1999)'
_computing_structure_refinement  'SHELX97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELX97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  '135mm CCD camera on \k-goniostat'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'vertically mounted graphite crystal'
_diffrn_radiation_source         'Enraf Nonius FR590'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11735
_diffrn_reflns_theta_full        56.05
_diffrn_reflns_theta_max         56.05
_diffrn_reflns_theta_min         5.42
_exptl_absorpt_coefficient_mu    12.639
_exptl_absorpt_correction_T_max  0.0800
_exptl_absorpt_correction_T_min  0.0681
_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            'dark purple'
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         3283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0963P)^2^+6.8200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1709
_reflns_number_gt                2593
_reflns_number_total             3283
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060703asi20061221_090009.cif
_cod_data_source_block           6
_cod_original_cell_volume        2700.5(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4072492