Guest differentiation in a 6^<b>I^</b>,6^<b>II^</b>-disubstituted β-cyclodextrin
Lichtenthaler, Frieder W.; Lindner, Hans J.; Fujita, Kahee; Yuan, De-Qi; Ren, Yong; Acta Crystallographica Section E 59 (2003) o408–o411; doi:10.1107/S1600536803004409

data_2202059
_publ_section_title
;
 Guest differentiation in a 6^<b>I^</b>,6^<b>II^</b>-disubstituted
 \b-cyclodextrin
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o408
_journal_page_last               o411
_journal_paper_doi               10.1107/S1600536803004409
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C56 H82 O33 S2, 14H2 O1'
_chemical_formula_moiety         'C56 H82 O33 S2, 14H2 O1'
_chemical_formula_sum            'C56 H110 O47 S2'
_chemical_formula_weight         1599.56
_chemical_name_systematic
;
6^I^,6^II^-dideoxy-6^I^-(p-methylbenzylthio)-6^II^-phenylthio-\b-cyclodextrin
tetradecahydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4635(7)
_cell_length_b                   17.3370(10)
_cell_length_c                   29.388(2)
_cell_measurement_reflns_used    34217
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.57
_cell_volume                     7369.1(7)
_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 and IUCr SHELXL97 template'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 1997) and HYDROGEN (Nardelli, 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2'
_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  0.1177
_diffrn_reflns_av_sigmaI/netI    0.1770
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34217
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.457
_refine_ls_extinction_coef       0.0116(9)
_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   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         9891
_refine_ls_number_restraints     700
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1782
_refine_ls_R_factor_gt           0.0962
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1146P)^2^+1.2217P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2553
_reflns_number_gt                4958
_reflns_number_total             9891
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            na6200.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C56  H110  O47 S2'
_cod_database_code               2202059
_cod_database_fobs_code          2202059