A New Diphosphite Promoting Highly Regioselective Rhodium-Catalyzed Hydroformylation
Selent, Detlef; Franke, Robert; Kubis, Christoph; Spannenberg, Anke; Baumann, Wolfgang; Kreidler, Burkard; Börner, Armin; Organometallics 30 (2011) 4509–; doi:10.1021/om2000508

data_4064332
_publ_section_title
;
 A New Diphosphite Promoting Highly Regioselective Rhodium-Catalyzed
 Hydroformylation
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4509
_journal_paper_doi               10.1021/om2000508
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C77 H73 O8 P2 Rh'
_chemical_formula_weight         1291.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 116.7610(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.4767(4)
_cell_length_b                   30.9663(6)
_cell_length_c                   23.2452(5)
_cell_measurement_reflns_used    16009
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.61
_cell_volume                     14446.2(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       \w
_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  0.0619
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            98029
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.8101
_exptl_absorpt_correction_T_min  0.6292
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-SHAPE and X-RED32 (Stoe & Cie, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
 The contribution of disordered solvent was taken into account using PLATON/SQUEEZE.
;
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         13446
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.806
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                8956
_reflns_number_total             13446
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2000508_si_001.cif
_cod_data_source_block           Allyl_Rh_complex
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4064332