Dual Memory of Enantiomeric Helices in a Polyacetylene Induced by a Single Enantiomer
Toyoharu Miyagawa; Akira Furuko; Katsuhiro Maeda; Hiroshi Katagiri; Yoshio Furusho; Eiji Yashima; Journal of the American Chemical Society 127 (2005) 5018–5019; doi:10.1021/ja0509634

data_4111635
_publ_section_title
;
 Dual Memory of Enantiomeric Helices in a Polyacetylene Induced by a
 Single Enantiomer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5018
_journal_page_last               5019
_journal_paper_doi               10.1021/ja0509634
_journal_volume                  127
_journal_year                    2005
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C12 H14 N, C12 H10 O3 P'
_chemical_formula_sum            'C24 H24 N O3 P'
_chemical_formula_weight         405.41
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 109.4760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5352(6)
_cell_length_b                   6.4598(3)
_cell_length_c                   14.2511(7)
_cell_measurement_temperature    248(2)
_cell_volume                     1087.95(9)
_computing_cell_refinement       'BRUKER SMART CCD'
_computing_data_collection       'BRUKER SMART CCD'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      248(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'BRUKER SMART CCD'
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0172
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8338
_diffrn_reflns_theta_full        29.16
_diffrn_reflns_theta_max         29.16
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_correction_T_min  0.9286
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       prism
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5281
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0744P)^2^+0.0362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                5039
_reflns_number_total             5281
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0509634si20050215_033600.cif
_cod_data_source_block           7-(R)-2
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4111635