X-ray structure of the delta-cyclodextrin complex with cycloundecanone.
Harata, Kazuaki; Akasaka, Hiroaki; Endo, Tomohiro; Nagase, Hiromasa; Ueda, Haruhisa; Chemical communications (Cambridge, England)  (2002) 1968–1969; doi:10.1039/b205249k

data_7125559
_publ_section_title
;
 X-ray structure of the delta-cyclodextrin complex with cycloundecanone.
;
_journal_issue                   17
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1968
_journal_page_last               1969
_journal_paper_doi               10.1039/b205249k
_journal_year                    2002
_chemical_formula_moiety         'C54 H90 45 C11 H20 O H2 O'
_chemical_formula_sum            'C301 H618.8 O237.4'
_chemical_formula_weight         8037.3
_chemical_name_common            delta-cyclodextrin
_chemical_name_systematic
; 
cyclomaltononaose
cycloundecanone
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.428(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.537(4)
_cell_length_b                   19.013(2)
_cell_length_c                   33.136(6)
_cell_measurement_temperature    290
_cell_volume                     20277(5)
_computing_cell_refinement       'Bruker SaintPlus'
_computing_data_collection       'Bruker SaintPlus'
_computing_data_reduction        'Bruker SaintPlus'
_computing_molecular_graphics    ORTEP-III
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      290
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker SMART6000'
_diffrn_measurement_method       'Omega scaqn'
_diffrn_radiation_monochromator  'Osmic Confocal Max-Flux Optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            28172
_diffrn_reflns_theta_full        59.77
_diffrn_reflns_theta_max         59.77
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    1.12
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             8648
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(12)
_refine_ls_extinction_coef       0.00032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4995
_refine_ls_number_reflns         28172
_refine_ls_number_restraints     6020
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0788
_refine_ls_shift/su_max          0.625
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                25545
_reflns_number_total             28172
_reflns_threshold_expression     >0sigma(I)
_cod_data_source_file            b205249k.txt
_cod_data_source_block           delta-cyclodextrin
_cod_original_cell_volume        20277(6)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7125559