High diastereoselectivity in borohydride reductions of coordinated imines.
Wilson-Coutts, Sarah M; Browne, Julian M. W.; Marsh, Liesl C.; Polson, Matthew I. J.; Hartshorn, Richard M.; Dalton transactions (Cambridge, England : 2003) 41 (2012) 1591–1596; doi:10.1039/c1dt11704a

data_7017940
_publ_section_title
;
 High diastereoselectivity in borohydride reductions of coordinated
 imines.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1591
_journal_page_last               1596
_journal_paper_doi               10.1039/c1dt11704a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C12 H24 Co N4 O4, 2 (H2 O), Cl'
_chemical_formula_sum            'C12 H28 Cl Co N4 O6'
_chemical_formula_weight         418.76
_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                 96.273(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2882(17)
_cell_length_b                   12.738(2)
_cell_length_c                   13.267(2)
_cell_measurement_reflns_used    2724
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      32.59
_cell_measurement_theta_min      2.87
_cell_volume                     1728.2(5)
_computing_cell_refinement       'APEXII V1.0-27'
_computing_data_collection       'APEXII V1.0-27 (Bruker 2004)'
_computing_data_reduction        'APEXII V1.0-27'
_computing_molecular_graphics
;
Ortep-3 for windows, V1.08 (Farrugia, 1997). Mercury, V1.4, (Bruno et al., 2002)
;
_computing_publication_material  'enCIFER, V1.1 (Allen et al., 2004)'
_computing_structure_refinement  'APEXII V1.0-27'
_computing_structure_solution    'APEXII V1.0-27'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8126
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.184
_exptl_absorpt_correction_T_max  0.888
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEXII V1.0-27 (Bruker, 2004) '
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         2963
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0704P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2146
_reflns_number_total             2963
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt11704a.txt
_cod_data_source_block           swca
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7017940