Similar modes of inclusion in complexes of β-cyclodextrin with sulfonylurea hypoglycemic drugs
Paulidou, Anastasia; Maffeo, Davide; Yannakopoulou, Konstantina; Mavridis, Irene M.; CrystEngComm 12 (2010) 517–; doi:10.1039/b908128c

data_7211513
_publ_section_title
;
 Similar modes of inclusion in complexes of \b-cyclodextrin with
 sulfonylurea hypoglycemic drugs
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              517
_journal_paper_doi               10.1039/b908128c
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C47.13 H51.7 N1.14 O43.62 S0.38'
_chemical_formula_sum            'C188.52 H206.8 N4.56 O174.48 S1.52'
_chemical_formula_weight         1344.23
_chemical_name_common
;
cyclomaltoheptaose + 1-(hexahydro-1H-azepin-1-yl)-3-(p-
toluenesulfonyl)urea inclusion complex
;
_chemical_name_systematic
;
cyclomaltoheptaose + 1-(hexahydro-1H-azepin-1-yl)-3-
(p-toluenesulfonyl)urea inclusion complex
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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(4)
_cell_angle_beta                 111.13(3)
_cell_angle_gamma                90.00(3)
_cell_formula_units_Z            4
_cell_length_a                   18.497(5)
_cell_length_b                   24.186(6)
_cell_length_c                   15.336(6)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.42
_cell_measurement_theta_min      1.90
_cell_volume                     6400(4)
_computing_cell_refinement
;
DENZO,Otwinowski Z, Minor W,Methods Enzymol 276:307,1997
;
_computing_data_reduction
;
SCALEPACK,Otwinowski Z,Minor W,Methods Enzymol 276:307,1997
;
_computing_molecular_graphics
;
graphics program "Mercury", I. J. Bruno, J. C. Cole, P. R. Edgington,
M. K. Kessler, C. F. Macrae, P. McCabe, J. Pearson and R. Taylor,
Acta Crystallogr., B58, 389-397,2002
DeLano WL 'The PyMOL Molecular Graphics System' DeLano Scientific LLC,
San Carlos, CA, USA, http://www.pymol.org
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
ISOMORPHOYS REPLACEMENT
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       OSCILLATION
_diffrn_radiation_source         'EMBL/DESY, HAMBURG BEAMLINE X13'
_diffrn_radiation_type           SYNCHROTRON
_diffrn_radiation_wavelength     0.80150
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3760
_diffrn_reflns_theta_full        24.42
_diffrn_reflns_theta_max         24.42
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2787
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.099
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.3(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.240
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0784
_refine_ls_shift/su_max          0.432
_refine_ls_shift/su_mean         0.031
_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          0.2183
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                3702
_reflns_number_total             3760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908128c.txt
_cod_data_source_block           TLZ
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'NONE' changed to 'none'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        6400(3)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               7211513