Structures of Brucinium Cholate: Bile Acid and Strychnine Derivatives Meet in the Crystals
Hisaki, Ichiro; Shizuki, Norie; Aburaya, Kazuaki; Katsuta, Masanori; Tohnai, Norimitsu; Miyata, Mikiji; Crystal Growth & Design 9 (2009) 1280–; doi:10.1021/cg801336t

data_4509386
_publ_section_title
;
 Structures of Brucinium Cholate: Bile Acid and Strychnine Derivatives
 Meet in the Crystals
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1280
_journal_paper_doi               10.1021/cg801336t
_journal_volume                  9
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_sum            'C51 H78 N2 O12.5'
_chemical_formula_weight         919.18
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                87.7000(18)
_cell_angle_beta                 77.7010(17)
_cell_angle_gamma                76.5790(17)
_cell_formula_units_Z            2
_cell_length_a                   8.0373(2)
_cell_length_b                   17.3175(5)
_cell_length_c                   18.8337(6)
_cell_measurement_reflns_used    15137
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      68.3
_cell_measurement_theta_min      3.5
_cell_volume                     2491.16(13)
_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 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.055
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25388
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.845
_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    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             996.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5500 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.1(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1181
_refine_ls_number_reflns         14330
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0976P)^2^+0.9739P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2045
_reflns_number_gt                10662
_reflns_number_total             14330
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg801336tsup2.cif
_cod_data_source_block           '_080519'
_cod_original_formula_sum        'C102 H156 N4 O25 '
_cod_database_code               4509386