A Homodinuclear Mn(III)2-Schiff Base Complex for Catalytic Asymmetric 1,4-Additions of Oxindoles to Nitroalkenes
Yuko Kato; Makoto Furutachi; Zhihua Chen; Harunobu Mitsunuma; Shigeki Matsunaga; Masakatsu Shibasaki; Journal of the American Chemical Society 131 (2009) 9168–9169; doi:10.1021/ja903566u

data_4104654
_publ_section_title
;
 A Homodinuclear Mn(III)2-Schiff Base Complex for Catalytic Asymmetric
 1,4-Additions of Oxindoles to Nitroalkenes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9168
_journal_page_last               9169
_journal_paper_doi               10.1021/ja903566u
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H15 Br N2 O3 '
_chemical_formula_sum            'C17 H15 Br N2 O3'
_chemical_formula_weight         375.22
_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                90.0000
_cell_angle_beta                 105.4905
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   14.6514(3)
_cell_length_b                   8.15258(15)
_cell_length_c                   27.4291(5)
_cell_measurement_reflns_used    29089
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.1
_cell_volume                     3157.30(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.079
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            36613
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    3.702
_exptl_absorpt_correction_T_max  0.646
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             1520.00
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.65
_refine_diff_density_min         -0.70
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4613 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.015(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     835
_refine_ls_number_reflns         10844
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0904P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                10342
_reflns_number_total             10844
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja903566u_si_002.cif
_cod_data_source_block           '_090227'
_cod_original_cell_volume        3157.31(10)
_cod_original_formula_sum        'C17 H15 Br N2 O3 '
_cod_database_code               4104654