Chiral Octahedral Complexes of CoIIIAs a Family of Asymmetric Catalysts Operating under Phase Transfer Conditions
Belokon, Yuri N.; Maleev, Victor I.; North, Michael; Larionov, Vladimir A.; Savel’yeva, Tat’yana F.; Nijland, Aike; Nelyubina, Yuliya V.; ACS Catalysis  (2013) 1951–; doi:10.1021/cs400409d

data_4508355
_publ_section_title
;
 Chiral Octahedral Complexes of CoIIIAs a Family of Asymmetric Catalysts
 Operating under Phase Transfer Conditions
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              1951
_journal_paper_doi               10.1021/cs400409d
_journal_year                    2013
_chemical_formula_sum            'C44 H70 Cl5 Co N4 O2'
_chemical_formula_weight         923.22
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 93.947(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.868(5)
_cell_length_b                   11.8049(14)
_cell_length_c                   19.788(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9290.9(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0975
_diffrn_reflns_av_sigmaI/netI    0.0782
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            44985
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  0.9931
_exptl_absorpt_correction_T_min  0.7925
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3920
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.803
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       0.00056(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     518
_refine_ls_number_reflns         10159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0580
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1845
_reflns_number_gt                6346
_reflns_number_total             10159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs400409d_si_002.cif
_cod_data_source_block           a
_cod_database_code               4508355