Controlling helical chirality of cobalt complexes by chirality transfer from vicinal diamines
Min-Seob Seo; Kiseong Kim; Hyunwoo Kim; Chem.Commun. 49 (2013) 11623–; doi:10.1039/c3cc46887a

data_7110117
_publ_section_title
;
 Controlling helical chirality of cobalt complexes by chirality transfer
 from vicinal diamines
;
_journal_name_full               Chem.Commun.
_journal_page_first              11623
_journal_paper_doi               10.1039/c3cc46887a
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C44 H50 Co N4 O3, C7 H7 O3 S, 2(C2 H6 O)'
_chemical_formula_sum            'C55 H69 Co N4 O8 S'
_chemical_formula_weight         1005.13
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.858(5)
_cell_angle_beta                 95.100(5)
_cell_angle_gamma                105.071(5)
_cell_formula_units_Z            2
_cell_length_a                   13.631(3)
_cell_length_b                   14.137(3)
_cell_length_c                   14.402(3)
_cell_measurement_reflns_used    5622
_cell_measurement_temperature    147(2)
_cell_measurement_theta_max      23.95
_cell_measurement_theta_min      2.27
_cell_volume                     2623.6(10)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      147(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Bruker Triumph'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0749
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            45043
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         11987
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0560P)^2^+1.6178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                7600
_reflns_number_total             11987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c3cc46887a.txt
_cod_data_source_block           d1339
_cod_database_code               7110117