Critical Role of External Axial Ligands in Chirality Amplification of trans-Cyclohexane-1,2-diamine in Salen Complexes
Takuya Kurahashi; Masahiko Hada; Hiroshi Fujii; Journal of the American Chemical Society 131 (2009) 12394–12405; doi:10.1021/ja904635n

data_4104943
_publ_contact_author_address     'Myodaiji, Okazaki, Aichi 444-8787, Japan'
_publ_contact_author_email       hiro@ims.ac.jp
_publ_contact_author_fax         +81-564-59-5600
_publ_contact_author_name        'Hiroshi Fujii'
_publ_contact_author_phone       +81-564-59-5579
_publ_section_title
;
 Critical Role of External Axial Ligands in Chirality Amplification of
 trans-Cyclohexane-1,2-diamine in Salen Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12394
_journal_page_last               12405
_journal_paper_doi               10.1021/ja904635n
_journal_volume                  131
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_sum            'C38 H56 Cl6 Mn N2 O2'
_chemical_formula_weight         840.53
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             2008-04-12
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                82.04(3)
_cell_angle_beta                 73.07(2)
_cell_angle_gamma                65.24(2)
_cell_formula_units_Z            2
_cell_length_a                   12.628(4)
_cell_length_b                   12.917(5)
_cell_length_c                   14.498(6)
_cell_measurement_reflns_used    6189
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2054.0(14)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15791
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_description       block
_exptl_crystal_F_000             882.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.68
_refine_diff_density_min         -0.89
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1813 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     885
_refine_ls_number_reflns         10989
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1433P)^2^+1.7209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2474
_reflns_number_gt                8392
_reflns_number_total             10989
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja904635n_si_002.cif
_cod_data_source_block           '__0844a'
_cod_original_cell_volume        2053.9(13)
_cod_original_formula_sum        'C76 H112 Cl12 Mn2 N4 O4 '
_cod_database_code               4104943