Molecular structures of the inclusion complexes β-cyclodextrin‒1,2-bis(4-aminophenyl)ethane and β-cyclodextrin‒4,4'-diaminobiphenyl; packing of dimeric β-cyclodextrin inclusion complexes
Giastas, Petros; Yannakopoulou, Konstantina; Mavridis, Irene M.; Acta Crystallographica Section B 59 (2003) 287–299; doi:10.1107/S010876810300257X

data_2103880
_publ_section_title
;
 Molecular structures of the inclusion complexes
 \b-cyclodextrin--1,2-bis(4-aminophenyl)ethane and
 \b-cyclodextrin--4,4'-diaminobiphenyl; packing of dimeric
 \b-cyclodextrin inclusion complexes
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              287
_journal_page_last               299
_journal_paper_doi               10.1107/S010876810300257X
_journal_volume                  59
_journal_year                    2003
_chemical_formula_sum            'C112 H127 N4 O88.08'
_chemical_formula_weight         2853.90
_chemical_name_common
'beta-Cyclodextrin/ 1,2-bis(4-aminophenyl)ethane 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     'molecular replacement'
_cell_angle_alpha                90.000
_cell_angle_beta                 103.924(14)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.319(2)
_cell_length_b                   24.190(6)
_cell_length_c                   33.315(7)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.18
_cell_measurement_theta_min      9.70
_cell_volume                     15112(5)
_computing_cell_refinement       'crystal logic'
_computing_data_collection       'crystal logic (Strouse, 2002)'
_computing_data_reduction        'crystal logic'
_computing_molecular_graphics    'Jones & Kjeldgaad (1993)'
_computing_publication_material
'Molscript (Kraulis, 1991), Ortep (Johnson, 1976)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF-94 (Beurskens et al., 1994'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.499
_diffrn_measured_fraction_theta_max 0.499
_diffrn_measurement_device_type  'SYNTEX P21'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            10112
_diffrn_reflns_theta_full        55.06
_diffrn_reflns_theta_max         55.06
_diffrn_reflns_theta_min         1.37
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  40
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.443
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.9(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1383
_refine_ls_number_reflns         10105
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0826
_refine_ls_shift/su_max          0.188
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+26.9454P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2570
_reflns_number_gt                6985
_reflns_number_total             10105
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ns0010.cif
_cod_data_source_block           DBA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+26.9454P]' was changed to 'calc'. New
tag '_refine_ls_weighting_details' was created. The value of the new
tag was set to 'w=1/[\s^2^(Fo^2^)+(0.1564P)^2^+26.9454P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        15111(5)
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2103880
_cod_database_fobs_code          2103880