Lanthanide Pybox Complexes as Catalysts for Enantioselective Silylcyanation of Aldehydes
Aspinall, Helen C.; Bickley, Jamie F.; Greeves, Nicholas; Kelly, Richard V.; Smith, Peter M.; Organometallics 24 (2005) 3458–; doi:10.1021/om050197+

data_4083964
_publ_section_title
;
 Lanthanide Pybox Complexes as Catalysts for Enantioselective
 Silylcyanation of Aldehydes
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3458
_journal_paper_doi               10.1021/om050197+
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C43 H58 Eu F9 N6 O15.5 S3'
_chemical_formula_weight         1326.09
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.487(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.661(4)
_cell_length_b                   22.288(3)
_cell_length_c                   25.488(4)
_cell_measurement_temperature    213(2)
_cell_volume                     12249(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.2139
_diffrn_reflns_av_sigmaI/netI    0.2352
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30462
_diffrn_reflns_theta_full        17.23
_diffrn_reflns_theta_max         17.23
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.216
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5392
_refine_diff_density_max         2.876
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1259
_refine_ls_number_reflns         7424
_refine_ls_number_restraints     4035
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.2479
_refine_ls_R_factor_gt           0.1598
_refine_ls_shift/su_max          6.020
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3941
_refine_ls_wR_factor_ref         0.4256
_reflns_number_gt                2756
_reflns_number_total             7424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050197%2Bsi20050316_071857.cif
_cod_data_source_block           rk42
_cod_original_cell_volume        12248(3)
_cod_original_formula_sum        'C43 H58 Eu F9 N6 O15.50 S3'
_cod_database_code               4083964