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_7114059
_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 H47 B2 Fe O P3'
_chemical_formula_weight         762.2
_chemical_name_systematic
;
(R)-1-[(S)-2-(diphenylphosphino)ferrocenyl]-ethyl-(R)-[phenylphosphin-2-
(diphenylphosphinoyl)ethane].2BH3
;
_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             2002-09-19T09:12:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.436(15)
_cell_length_b                   31.504(5)
_cell_length_c                   11.270(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4060(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3202
_diffrn_reflns_theta_full        22.96
_diffrn_reflns_theta_max         22.96
_diffrn_reflns_theta_min         2.2
_exptl_absorpt_coefficient_mu    0.522
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.8836
_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   2
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.341
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         3202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.848
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.05
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0591P)^2^+11.0690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1368
_reflns_number_gt                2234
_reflns_number_total             3202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b208384a.txt
_cod_data_source_block           (R,S,R)-PPPO(h)-2BH3
_cod_original_sg_symbol_H-M      P212121
_cod_database_code               7114059
_exptl_absorpt_factor_mur        0.052
_exptl_absorpt_correction_t_ave  0.8981