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_4508356
_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            'C25 H25 Cl1.25 Co1.25 N5 O2.5'
_chemical_formula_weight         553.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.074(4)
_cell_length_b                   10.4676(11)
_cell_length_c                   13.8502(15)
_cell_measurement_temperature    100(2)
_cell_volume                     4940.0(9)
_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  0.0485
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54254
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_T_max  0.7833
_exptl_absorpt_correction_T_min  0.7151
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.055
_refine_diff_density_min         -1.499
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.857
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         11908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.857
_refine_ls_R_factor_all          0.0891
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+2.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1776
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                10689
_reflns_number_total             11908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs400409d_si_003.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C25 H25 Cl1.25 Co1.25 N5 O2.50'
_cod_database_code               4508356