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_4083967
_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            'C55 H72 Cl6 Eu2 N11 O6'
_chemical_formula_weight         1499.86
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 98.601(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   48.157(7)
_cell_length_b                   9.5111(14)
_cell_length_c                   15.123(2)
_cell_measurement_temperature    100(2)
_cell_volume                     6848.8(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13770
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    2.100
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3020
_refine_diff_density_max         2.255
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.165
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     734
_refine_ls_number_reflns         6693
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0539
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0729P)^2^+86.0778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1462
_reflns_number_gt                6142
_reflns_number_total             6693
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050197%2Bsi20050316_072016.cif
_cod_data_source_block           rk210m
_cod_original_cell_volume        6848.7(17)
_cod_database_code               4083967