Handedness Determination of 21Helical Motifs and Hierarchical Analysis of Crystal Structures Based on the Motifs: The Case of Cinchona Alkaloid Derivatives
Hisaki, Ichiro; Shizuki, Norie; Sasaki, Toshiyuki; Ito, Yuka; Tohnai, Norimitsu; Miyata, Mikiji; Crystal Growth & Design 10 (2010) 5262–; doi:10.1021/cg101111f

data_4502142
_publ_section_title
;
 Handedness Determination of 21Helical Motifs and Hierarchical Analysis of
 Crystal Structures Based on the Motifs: The Case of Cinchona Alkaloid
 Derivatives
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5262
_journal_paper_doi               10.1021/cg101111f
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C20.50 H29 B N2 O2.50 '
_chemical_formula_sum            'C20.5 H29 B N2 O2.5'
_chemical_formula_weight         354.27
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      146
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            9
_cell_length_a                   26.3708(8)
_cell_length_b                   26.3708(8)
_cell_length_c                   7.4637(3)
_cell_measurement_reflns_used    9507
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.4
_cell_volume                     4495.0(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      153
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.103
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            15664
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1773.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.21
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1791 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3616
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.0040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.5551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1704
_reflns_number_gt                2463
_reflns_number_total             3616
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg101111f_si_006.cif
_cod_data_source_block           Qn_BH3_metanol
_cod_original_cell_volume        4495.0(2)
_cod_original_sg_symbol_H-M      'R 3:H'
_cod_original_formula_sum        'C20.50 H29 B N2 O2.50 '
_cod_database_code               4502142