β-Cyclodextrin 10.41-hydrate
Seidel, Rüdiger W.; Koleva, Bojidarka B.; Acta Crystallographica Section E 65 (2009) o3162–o3163; doi:10.1107/S160053680904865X

data_2224461
_publ_section_title
;
 \b-Cyclodextrin 10.41-hydrate
;
_journal_coeditor_code           TK2569
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3162
_journal_page_last               o3163
_journal_paper_doi               10.1107/S160053680904865X
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C42 H70 O35, 10.41H2 O'
_chemical_formula_moiety         'C42 H70 O35, 10.41(H2 O)'
_chemical_formula_sum            'C42 H90.82 O45.41'
_chemical_formula_weight         1322.53
_chemical_name_systematic
;
\b-cyclodextrin 10.41-hydrate
;
_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
;the initial coordinates of the \b-cyclodextrin scaffold were taken from
 Lindner
& Saenger (1982)
;
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 110.630(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.8353(4)
_cell_length_b                   9.93970(10)
_cell_length_c                   15.2043(3)
_cell_measurement_reflns_used    20832
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.1317
_cell_measurement_theta_min      2.6719
_cell_volume                     2946.85(9)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution
;
initial coordinates of the \b-cyclodextrin scaffold from Lindner & Saenger
(1982)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40031
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.9
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(ABSPACK in CrysAlis Pro; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.99
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     868
_refine_ls_number_reflns         7019
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.99
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0578P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.080
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                6090
_reflns_number_total             7019
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2569.cif
_cod_data_source_block           I
_cod_original_cell_volume        2946.84(9)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2224461
_cod_database_fobs_code          2224461