A γ-cyclodextrin duplex connected with two disulfide bonds: synthesis, structure and inclusion complexes.
Volkov, Sergey; Kumprecht, Lukáš; Buděšínský, Miloš; Lepšík, Martin; Dušek, Michal; Kraus, Tomáš; Organic & biomolecular chemistry 13 (2015) 2980–2985; doi:10.1039/c4ob02464h

data_7154286
_publ_section_title
;
 A \g-cyclodextrin duplex connected with two disulfide bonds: synthesis,
 structure and inclusion complexes.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2980
_journal_page_last               2985
_journal_paper_doi               10.1039/c4ob02464h
_journal_volume                  13
_journal_year                    2015
_chemical_formula_moiety         'C48 H78 O38 O48.066 S2'
_chemical_formula_sum            'C48 H78 O86.066 S2'
_chemical_formula_weight         2096.2
_chemical_name_systematic        'gamma-cyclodextrin duplex'
_space_group_IT_number           197
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      197
_symmetry_space_group_name_Hall  'I 2 2 3'
_symmetry_space_group_name_H-M   'I 2 3'
_audit_update_record
;
2014-09-29 deposited with the CCDC.
2015-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   29.9748(4)
_cell_length_b                   29.9748(4)
_cell_length_c                   29.9748(4)
_cell_measurement_reflns_used    13486
_cell_measurement_temperature    119.8(6)
_cell_measurement_theta_max      47.31
_cell_measurement_theta_min      3.58
_cell_volume                     26932.0(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_structure_refinement  'Jana2006, version 16/09/2014'
_computing_structure_solution    SIR2011
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3784
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40193
_diffrn_reflns_theta_full        46.44
_diffrn_reflns_theta_max         51.74
_diffrn_reflns_theta_min         3.61
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.803
_exptl_absorpt_correction_T_max  0.8803
_exptl_absorpt_correction_T_min  0.8803
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   Jana2006
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             13053
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.108
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.056
_exptl_crystal_size_rad          0.05
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details
'  2291 of Friedel pairs used in the refinement'
_refine_ls_abs_structure_Flack   0.11(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    3.34
_refine_ls_goodness_of_fit_ref   2.77
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    77
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4965
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1089
_refine_ls_shift/su_max          0.0490
_refine_ls_shift/su_mean         0.0022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.2348
_refine_ls_wR_factor_ref         0.2490
_reflns_number_gt                3164
_reflns_number_total             4965
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4ob02464h2.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 7154286.cif.'
_cod_original_sg_symbol_Hall     'I 2;2;3'
_cod_original_formula_sum        'C48 H78 O38 O48.066 S2'
_cod_database_code               7154286
_publcif_datablock.id            {bc822443-d015-4b7a-b0da-07a7532c6799}