Construction of multi-component supramolecular architectures of bile acids and cinchona alkaloids through helical-pitch-synchronized crystallization.
Sasaki, Toshiyuki; Shizuki, Norie; Hiraishi, Eri; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji; Organic & biomolecular chemistry 10 (2012) 5985–5992; doi:10.1039/c2ob25072a

data_7152451
_publ_section_title
;
 Construction of multi-component supramolecular architectures of bile
 acids and cinchona alkaloids through helical-pitch-synchronized
 crystallization.
;
_journal_issue                   30
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              5985
_journal_page_last               5992
_journal_paper_doi               10.1039/c2ob25072a
_journal_volume                  10
_journal_year                    2012
_chemical_formula_moiety         'C51 H80 N2 O10 '
_chemical_formula_sum            'C51 H80 N2 O10'
_chemical_formula_weight         881.20
_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                90.0000
_cell_angle_beta                 96.296(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.4060(6)
_cell_length_b                   7.8884(4)
_cell_length_c                   27.0427(14)
_cell_measurement_reflns_used    17492
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.3
_cell_volume                     2418.5(2)
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.093
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            24406
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.377
_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    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 3378 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8146
_refine_ls_R_factor_gt           0.0865
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1422P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                5391
_reflns_number_total             8146
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ob25072a.txt
_cod_data_source_block           '_LiCA_Cn'
_cod_original_formula_sum        'C51 H80 N2 O10 '
_cod_database_code               7152451