Highly stereoselective, cobalt(III)-directed Mannich additions in water yielding α-methylamino acid products.
Oerum, Stephanie; Krabbe, Peter; Schau-Magnussen, Magnus; Furbo, Søren; Bendix, Jesper; Hammershøi, Anders; Dalton transactions (Cambridge, England : 2003) 42 (2013) 292–298; doi:10.1039/c2dt32250a

data_7022281
_publ_section_title
;
 Highly stereoselective, cobalt(III)-directed Mannich additions in water
 yielding \a-methylamino acid products.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              292
_journal_page_last               298
_journal_paper_doi               10.1039/c2dt32250a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C10 H26 Co N5 O3, Cl4 Zn'
_chemical_formula_sum            'C10 H26 Cl4 Co N5 O3 Zn'
_chemical_formula_weight         530.46
_chemical_name_common
;
rac-cdelta*-bis(ethane-1,2-diamine)((S*)-N-methyl-4-oxo-(R*)-
norvalinato-kappa$2!N,O$1!)cobalt(iii) tetrachloridozincate
;
_chemical_name_systematic
;
rac-\D*-bis(ethane-1,2-diamine)[(<i>S</i>*)-<i>N</i>-methyl-4-oxo-(<i>R</i>*)-
norvalinato-\k^2^<i>N,O</i>^1^]cobalt(III) tetrachloridozincate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 105.053(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1773(6)
_cell_length_b                   17.0562(15)
_cell_length_c                   12.7279(10)
_cell_measurement_reflns_used    70112
_cell_measurement_temperature    122(1)
_cell_measurement_theta_max      40.00
_cell_measurement_theta_min      2.04
_cell_volume                     1923.9(3)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics
;
Ortep-3 (Farrugia, 1997) and Mercury (Macrae et. al., 2006)
;
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      122(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            116854
_diffrn_reflns_theta_full        40.00
_diffrn_reflns_theta_max         40.00
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    2.684
_exptl_absorpt_correction_T_max  0.689
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.175
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         11915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0188P)^2^+0.9854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                10634
_reflns_number_total             11915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32250a.txt
_cod_data_source_block           kcd521
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7022281