Catalytic Asymmetric Aldol Reactions in Aqueous Media Using Chiral Bis-pyridino-18-crown-6-Rare Earth Metal Triflate Complexes
Tomoaki Hamada; Kei Manabe; Shunpei Ishikawa; Satoshi Nagayama; Motoo Shiro; Shū Kobayashi; Journal of the American Chemical Society 125 (2003) 2989–2996; doi:10.1021/ja028698z

data_4113531
_publ_section_title
;
 Catalytic Asymmetric Aldol Reactions in Aqueous Media Using Chiral
 Bis-pyridino-18-crown-6-Rare Earth Metal Triflate Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2989
_journal_page_last               2996
_journal_paper_doi               10.1021/ja028698z
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C22 H30 Gd N5 O13'
_chemical_formula_weight         729.75
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.909(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   17.059(1)
_cell_length_c                   9.7530(9)
_cell_measurement_reflns_used    7639
_cell_measurement_temperature    293.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     1589.4(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 1.9152
_diffrn_measured_fraction_theta_max 1.9152
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9339
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    2.156
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.49
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     371
_refine_ls_number_reflns         7223
_refine_ls_R_factor_gt           0.0712
_refine_ls_shift/su_max          1.8646
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.18400(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2063
_reflns_number_gt                6655
_reflns_number_total             7228
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja028698zsi20030105_093047_2.cif
_cod_data_source_block           010430TH
_cod_original_formula_sum        'C22 H30 Gd N5 O13 '
_cod_database_code               4113531