Per(3-deoxy)-α-cyclomannin: an <i>n</i>-butanol hexahydrate inclusion complex
Lindner, Hans J.; Lichtenthaler, Frieder W.; Fujita, Kahee; Yang, Cheng; Yuan, De-Qi; Nogami, Yasuyoshi; Acta Crystallographica Section E 59 (2003) o387–o389; doi:10.1107/S1600536803003763

data_2202060
_publ_section_title
;
 Per(3-deoxy)-\a-cyclomannin: an <i>n</i>-butanol hexahydrate inclusion
 complex
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o387
_journal_page_last               o389
_journal_paper_doi               10.1107/S1600536803003763
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C36 H60 O24, C4 H10 O1, 6H2 O1'
_chemical_formula_moiety         'C36 H60 O24, C4 H10 O1, 6H2 O1'
_chemical_formula_sum            'C40 H82 O31'
_chemical_formula_weight         1059.06
_chemical_name_common            per-(3-deoxy)-\a-cyclomannin
_chemical_name_systematic
;
cyclohexakis[(1\\rightarrow4)-3-deoxy-\a-D-arabino-hexopyranosyl]
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.116(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.3995(5)
_cell_length_b                   24.4481(18)
_cell_length_c                   14.2649(8)
_cell_measurement_reflns_used    36831
_cell_measurement_temperature    211(2)
_cell_measurement_theta_max      27.06
_cell_measurement_theta_min      1.45
_cell_volume                     2548.0(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      211(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_source
'sealed tube X-ray tube 12 x 0.4mm long-fine-focus'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.0647
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36831
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.303
_refine_ls_extinction_coef       0.0181(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     684
_refine_ls_number_reflns         5703
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0304P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0764
_reflns_number_gt                3750
_reflns_number_total             5703
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6201.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2202060
_cod_database_fobs_code          2202060