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_4104944
_publ_contact_author_address     'Myodaiji, Okazaki, Aichi 444-8787, Japan'
_publ_contact_author_email       hiro@ims.ac.jp
_publ_contact_author_fax         +81-564-59-5579
_publ_contact_author_name        'Hiroshi Fujii'
_publ_contact_author_phone       +81-564-59-5600
_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_moiety         'C22 H24 Mn N8 O2 '
_chemical_formula_sum            'C22 H24 Mn N8 O2'
_chemical_formula_weight         487.42
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2009-03-31
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.5312(4)
_cell_length_b                   13.4133(7)
_cell_length_c                   19.9001(10)
_cell_measurement_reflns_used    10391
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2277.2(2)
_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    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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  0.031
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22087
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.875
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             1012.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.55
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2203 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.027(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     299
_refine_ls_number_reflns         5101
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0522P)^2^+1.0387P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4890
_reflns_number_total             5101
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja904635n_si_003.cif
_cod_data_source_block           '__0602B'
_cod_original_cell_volume        2277.20(20)
_cod_original_formula_sum        'C22 H24 Mn N8 O2 '
_cod_database_code               4104944