The first tridentate phosphine ligand combining planar, phosphorus and carbon chiralityElectronic supplementary information (ESI) available: experimental section. See http://www.rsc.org/suppdata/cc/b2/b208384a/
Barbaro, Pierluigi; Bianchini, Claudio; Giambastiani, Giuliano; Togni, Antonio; Chemical Communications  (2002) 2672–; doi:10.1039/b208384a

data_7114060
_publ_section_title
;
 The first tridentate phosphine ligand combining planar, phosphorus and
 carbon chiralityElectronic supplementary information (ESI) available:
 experimental section. See http://www.rsc.org/suppdata/cc/b2/b208384a/
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2672
_journal_paper_doi               10.1039/b208384a
_journal_year                    2002
_chemical_formula_sum            'C44 H41 Fe P3'
_chemical_formula_weight         718.53
_chemical_name_systematic
;
(R)-1-[(S)-2-diphenylphosphino)ferrocenyl]-ethyl-(S)-[phenylphosphin-2-
(diphenylphosphino)ethane]
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2002-09-19T08:53:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.000
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.117(2)
_cell_length_b                   15.381(9)
_cell_length_c                   19.922(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3713(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2729
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    0.566
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.3789
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.88
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.88
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+4.2461P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                1804
_reflns_number_total             2729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208384a.txt
_cod_data_source_block           (R,S,S)-P3chir
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7114060
_exptl_absorpt_factor_mur        0.071
_exptl_absorpt_correction_t_ave  0.766