Supramolecular Chirality and Isomerism in Cinchonidine Crystals: Hierarchical Analysis on the Basis of the Asymmetric 21 Helical Columnar Assembly
Watabe, Tsuyoshi; Yoshikawa, Daisuke; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji; Chemistry Letters 35 (2006) 806–; doi:10.1246/cl.2006.806

data_8000130
_publ_section_title
;
 Supramolecular Chirality and Isomerism in Cinchonidine Crystals:
 Hierarchical Analysis on the Basis of the Asymmetric 21 Helical Columnar
 Assembly
;
_journal_issue                   7
_journal_name_full               'Chemistry Letters'
_journal_page_first              806
_journal_paper_doi               10.1246/cl.2006.806
_journal_volume                  35
_journal_year                    2006
_chemical_formula_sum            'C25 H28 N2 O'
_chemical_formula_weight         372.51
_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                 104.220(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.471(3)
_cell_length_b                   7.363(1)
_cell_length_c                   14.136(3)
_cell_measurement_reflns_used    3089
_cell_measurement_temperature    223.2
_cell_measurement_theta_max      67.0
_cell_measurement_theta_min      4.7
_cell_volume                     1056.5(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9553
_diffrn_measured_fraction_theta_max 0.9553
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.089
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9347
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.10
_refine_diff_density_min         -0.10
_refine_ls_abs_structure_Flack   3.8(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2011
_refine_ls_R_factor_gt           0.0931
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2609
_reflns_number_gt                909
_reflns_number_total             2011
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            35-806sup1.cif
_cod_data_source_block           dais
_cod_original_formula_sum        'C25 H28 N2 O '
_cod_database_code               8000130