Role of the Relative Molecular Length of the Components in Ternary Inclusion Crystals in the Chiral Recognition and Assembly of Supramolecular Helical Architectures
Kodama, Koichi; Kobayashi, Yuka; Saigo, Kazuhiko; Crystal Growth & Design 7 (2007) 935–; doi:10.1021/cg060849c

data_4504134
_publ_section_title
;
 Role of the Relative Molecular Length of the Components in Ternary
 Inclusion Crystals in the Chiral Recognition and Assembly of
 Supramolecular Helical Architectures
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              935
_journal_paper_doi               10.1021/cg060849c
_journal_volume                  7
_journal_year                    2007
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C31 H35 N O4 '
_chemical_formula_sum            'C31 H35 N O4'
_chemical_formula_weight         485.62
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 101.213(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.696(2)
_cell_length_b                   5.9970(7)
_cell_length_c                   17.017(4)
_cell_measurement_temperature    296.1
_cell_volume                     1371.0(4)
_computing_cell_refinement       Unknown
_computing_data_collection       Unknown
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.7210
_diffrn_measured_fraction_theta_max 0.7210
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1789
_diffrn_reflns_theta_full        24.39
_diffrn_reflns_theta_max         24.39
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            nONE
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nONE
_exptl_crystal_F_000             520.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.563
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     358
_refine_ls_number_reflns         1474
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                844
_reflns_number_total             1787
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg060849csi20061127_100443.cif
_cod_data_source_block           '_(1S,2R)-1_2a_(R)-3b'
_cod_original_formula_sum        'C31 H35 N O4 '
_cod_database_code               4504134