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_7051661
_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_sum            'C25 H22 Cl Fe O10 P2 W2'
_chemical_formula_weight         1003.37
_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                 98.503(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3557(6)
_cell_length_b                   21.277(2)
_cell_length_c                   20.5269(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3177.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51563
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    7.908
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1892
_refine_diff_density_max         5.736
_refine_diff_density_min         -5.543
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9276
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.085
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+26.6862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                8334
_reflns_number_total             9276
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818242f.txt
_cod_data_source_block           bm1032_07072008_0m
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7051661