TroposLigands in Asymmetric Rhodium(I)-Catalyzed Addition of Arylboronic Acids to Enones: How a Tunable Coordination Gives Different Reaction Products
Facchetti, Sarah; Cavallini, Irene; Funaioli, Tiziana; Marchetti, Fabio; Iuliano, Anna; Organometallics 28 (2009) 4150–; doi:10.1021/om900306s

data_4069620
_publ_section_title
;
 TroposLigands in Asymmetric Rhodium(I)-Catalyzed Addition of Arylboronic
 Acids to Enones: How a Tunable Coordination Gives Different Reaction
 Products
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              4150
_journal_paper_doi               10.1021/om900306s
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C156 H205 Cl2 O28 P4 Rh2, C7 H8'
_chemical_formula_sum            'C163 H212 Cl2 O28 P4 Rh2'
_chemical_formula_weight         3019.93
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.9870(10)
_cell_length_b                   27.320(2)
_cell_length_c                   31.536(2)
_cell_measurement_temperature    173(2)
_cell_volume                     15496.9(17)
_computing_cell_refinement
'DENZO-SCALEPACK (Otwinoski & Minor, 1997), CCP4'
_computing_data_collection       'marCCD (marUSA)'
_computing_data_reduction
'DENZO-SCALEPACK (Otwinoski & Minor, 1997), CCP4'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'WINGX-1.64 (Farrugia, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'2-dimensional detector charge coupled device'
_diffrn_measurement_method       'Phi scan - Rotation method'
_diffrn_radiation_monochromator  'double crystal monochromator Si(111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'synchrotron radiation'
_diffrn_radiation_wavelength     0.70001
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            340539
_diffrn_reflns_theta_full        32.58
_diffrn_reflns_theta_max         32.58
_diffrn_reflns_theta_min         2.24
_diffrn_source                   synchrotron
_diffrn_source_type              'multiple wiggler'
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_T_max  0.9317
_exptl_absorpt_correction_T_min  0.8698
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             6392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.873
_refine_diff_density_min         -1.723
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_coef       0.0209(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1883
_refine_ls_number_reflns         31169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          2.419
_refine_ls_shift/su_mean         0.034
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1104P)^2^+7.6785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1484
_refine_ls_wR_factor_ref         0.1506
_reflns_number_gt                30311
_reflns_number_total             31169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900306s_si_001.cif
_cod_data_source_block           rofun
_cod_database_code               4069620