Ferrocenyl Diphosphines Containing Stereogenic Phosphorus Atoms. Synthesis and Application in the Rhodium-Catalyzed Asymmetric Hydrogenation
Maienza, Francesca; Wörle, Michael; Steffanut, Pascal; Mezzetti, Antonio; Spindler, Felix; Organometallics 18 (1999) 1041–; doi:10.1021/om980754a

data_4077739
_publ_section_title
;
 Ferrocenyl Diphosphines Containing Stereogenic Phosphorus Atoms.
 Synthesis and Application in the Rhodium-Catalyzed Asymmetric
 Hydrogenation
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1041
_journal_paper_doi               10.1021/om980754a
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C73 H66 Cl6 Fe2 O4 P4 Pt2'
_chemical_formula_weight         1845.72
_chemical_name_common            '[PtCl2((S,S)-2a)] (5a)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.0951(5)
_cell_length_b                   16.8149(6)
_cell_length_c                   29.3881(11)
_cell_measurement_temperature    293(2)
_cell_volume                     6965.2(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART platform (CCD detector) '
_diffrn_measurement_method       '\w scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0806
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11875
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    4.784
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_description       plate
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.098
_refine_diff_density_min         -1.536
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.015(6)
_refine_ls_extinction_coef       no
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.029
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         11875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.029
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.0462
_refine_ls_shift/esd_max         -0.260
_refine_ls_shift/esd_mean        0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1029
_refine_ls_wR_factor_obs         0.0947
_reflns_number_observed          9360
_reflns_number_total             11875
_reflns_observed_criterion       '>2sigma(I) '
_cod_data_source_file            om980754a.cif
_cod_data_source_block           '[PtCl2((S,S)-2a)]_(5a)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0478P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4077739