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_7152450
_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 H77 N2 O8 '
_chemical_formula_sum            'C51 H77 N2 O8'
_chemical_formula_weight         846.18
_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                 95.8640(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.1052(2)
_cell_length_b                   6.53750(10)
_cell_length_c                   23.8816(4)
_cell_measurement_reflns_used    34216
_cell_measurement_temperature    93.1
_cell_volume                     2345.97(6)
_computing_cell_refinement       HKL2000
_computing_data_collection       Unknown
_computing_data_reduction        HKL2000
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_measured_fraction_theta_full 0.795
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       \w
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70000
_diffrn_reflns_av_R_equivalents  0.131
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34216
_diffrn_reflns_theta_full        31.40
_diffrn_reflns_theta_max         31.40
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             922.00
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.900
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     551
_refine_ls_number_reflns         6941
_refine_ls_R_factor_gt           0.1076
_refine_ls_shift/su_max          0.1650
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3477
_reflns_number_gt                6881
_reflns_number_total             6941
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ob25072a.txt
_cod_data_source_block           '_HyoDCA_Cd'
_cod_original_formula_sum        'C51 H77 N2 O8 '
_cod_database_code               7152450