Exceptionally Active Yttrium-Salen Complexes for the Catalyzed Ring Opening of Epoxides by TMSCN and TMSN~3~
Biswajit Saha; Mei-Huey Lin; T. V. RajanBabu; Journal of Organic Chemistry 72 (2007) 8648–8655; doi:10.1021/jo071076h

data_4022966
_publ_section_title
;
 Exceptionally Active Yttrium-Salen Complexes for the
 Catalyzed Ring Opening of Epoxides by TMSCN and TMSN~3~
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8648
_journal_page_last               8655
_journal_paper_doi               10.1021/jo071076h
_journal_volume                  72
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C100 H108 N4 O6 Y2, C7.5 H18'
_chemical_formula_sum            'C107.5 H126 N4 O6 Y2'
_chemical_formula_weight         1747.94
_chemical_name_common            'RajanBabu 1379'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-12-19T17:12:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9792(2)
_cell_length_b                   19.2948(3)
_cell_length_c                   30.5090(5)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     10583.7(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.355303E-1
_diffrn_orient_matrix_UB_12      -0.231575E-1
_diffrn_orient_matrix_UB_13      0.359846E-1
_diffrn_orient_matrix_UB_21      0.231777E-1
_diffrn_orient_matrix_UB_22      0.250493E-1
_diffrn_orient_matrix_UB_23      0.390053E-1
_diffrn_orient_matrix_UB_31      -0.02052
_diffrn_orient_matrix_UB_32      0.252417E-1
_diffrn_orient_matrix_UB_33      -0.40169E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.080
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            79409
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.04
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             3700
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.675
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.068(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         18343
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0753P)^2^+41.9136P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1877
_refine_ls_wR_factor_ref         0.1923
_reflns_number_gt                16138
_reflns_number_total             18343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo071076h-File001.cif
_cod_data_source_block           RajanBabu1379b
_cod_original_formula_sum        'C107.50 H126 N4 O6 Y2'
_cod_database_code               4022966