Unusual diastereoselective reduction of 2-propionyl-3,3′,4,4′-tetramethyl-1,1′-diphosphaferrocene to the corresponding alcohol by BH3·Me2S. X-Ray diffraction and DFT study
Mucha, Bartosz; Kłys, Arkadiusz; Zakrzewski, Janusz; Makal, Anna; Woźniak, Krzysztof; New Journal of Chemistry 33 (2009) 807–; doi:10.1039/b818242f

data_7051660
_publ_section_title
;
 Unusual diastereoselective reduction of
 2-propionyl-3,3&#x2032;,4,4&#x2032;-tetramethyl-1,1&#x2032;-diphosphaferrocene
 to the corresponding alcohol by BH3&#x00B7;Me2S. X-Ray diffraction and
 DFT study
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              807
_journal_paper_doi               10.1039/b818242f
_journal_volume                  33
_journal_year                    2009
_chemical_formula_moiety         'C15 H20 Fe O P2'
_chemical_formula_sum            'C15 H20 Fe O P2'
_chemical_formula_weight         334.10
_chemical_name_systematic
;
?
;
_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                 99.3960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.26050(10)
_cell_length_b                   22.7352(5)
_cell_length_c                   9.2648(2)
_cell_measurement_reflns_used    3200
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      34.81
_cell_measurement_theta_min      1.79
_cell_volume                     1508.81(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'multi-layer optics'
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            44533
_diffrn_reflns_theta_full        34.81
_diffrn_reflns_theta_max         34.81
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (1996). SADABS. University of Gottingen, Germany.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.648
_refine_diff_density_min         -1.212
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         6437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0431
_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^)+(0.0396P)^2^+1.7141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                5501
_reflns_number_total             6437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818242f.txt
_cod_data_source_block           bmoctan_12042008_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7051660