Tetrairon Cluster Cp3Fe4(CO)4(C5H4PPh2) as a P–O Chelating Agent to Bind Palladium(II) and Copper(I) Ions through Phosphine and μ3-Carbonyl Groups
Dai, Huei-Fang; Yeh, Wen-Yann; Organometallics 30 (2011) 3992–; doi:10.1021/om200185z

data_4064579
_publ_section_title
;
 Tetrairon Cluster Cp3Fe4(CO)4(C5H4PPh2) as a P--O Chelating Agent to Bind
 Palladium(II) and Copper(I) Ions through Phosphine and \m3-Carbonyl
 Groups
;
_journal_issue                   15
_journal_name_full               Organometallics
_journal_page_first              3992
_journal_paper_doi               10.1021/om200185z
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C74 H62 B Cl4 Cu F4 Fe8 O8 P2'
_chemical_formula_sum            'C74 H62 B Cl4 Cu F4 Fe8 O8 P2'
_chemical_formula_weight         1880.13
_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                97.98(1)
_cell_angle_beta                 99.06(2)
_cell_angle_gamma                108.45(1)
_cell_formula_units_Z            2
_cell_length_a                   13.42810(10)
_cell_length_b                   14.55720(10)
_cell_length_c                   19.3485(2)
_cell_measurement_reflns_used    41470
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      2.037
_cell_volume                     3470.4(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 19'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52793
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    2.190
_exptl_absorpt_correction_T_max  0.5447
_exptl_absorpt_correction_T_min  0.3425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 ?
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.954
_refine_diff_density_min         -1.973
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     872
_refine_ls_number_reflns         13628
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.149
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+18.3041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1512
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                11213
_reflns_number_total             13628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200185z_si_003.cif
_cod_data_source_block           6660
_cod_original_cell_volume        3470.38(5)
_cod_database_code               4064579