The Cucurbit[n]uril Family: Prime Components for Self-Sorting Systems
Simin Liu; Christian Ruspic; Pritam Mukhopadhyay; Sriparna Chakrabarti; Peter Y. Zavalij; Lyle Isaacs; Journal of the American Chemical Society 127 (2005) 15959–15967; doi:10.1021/ja055013x

data_4112060
_publ_section_title
;
 The Cucurbit[n]uril Family: Prime Components for Self-Sorting Systems
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15959
_journal_page_last               15967
_journal_paper_doi               10.1021/ja055013x
_journal_volume                  127
_journal_year                    2005
_chemical_absolute_configuration unk
_chemical_formula_moiety
'(C48 H48 N32 O16)2, (C16 H33 N2)2, (I3.33 Cl0.67), 34.63(H2O)'
_chemical_formula_sum            'C128 H231.26 Cl0.67 I3.33 N68 O66.3'
_chemical_formula_weight         4235.48
_chemical_name_common            (CB8)2*(ADMHM)2*(I,Cl)4*34H2O
_chemical_name_systematic
;
(CB8)2*(ADMHM)2*(I,Cl)4*34H2O
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 & ZCIF'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.478(3)
_cell_length_b                   25.873(3)
_cell_length_c                   26.538(3)
_cell_measurement_reflns_used    6903
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.2
_cell_volume                     17494(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Platon (Spek, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker SmartApex'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      NFRAMES=906,906,667,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0384572
_diffrn_orient_matrix_UB_12      -0.0067283
_diffrn_orient_matrix_UB_13      -0.0037065
_diffrn_orient_matrix_UB_21      0.0010667
_diffrn_orient_matrix_UB_22      -0.0143557
_diffrn_orient_matrix_UB_23      0.0349707
_diffrn_orient_matrix_UB_31      -0.0077753
_diffrn_orient_matrix_UB_32      -0.0352482
_diffrn_orient_matrix_UB_33      -0.0135352
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_sigmaI/netI    0.1667
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            101765
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.10
_diffrn_source_current           30
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.07
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XPREP (Sheldrick, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       plate
_exptl_crystal_F_000             8785
_exptl_crystal_id                'Lyle CB8-ADMHM crystal#4 flat'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2430
_refine_ls_number_reflns         29754
_refine_ls_number_restraints     1633
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1367
_refine_ls_R_factor_gt           0.0862
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.08P)^2^+22.P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1937
_refine_ls_wR_factor_ref         0.2111
_reflns_Friedel_coverage         0.835
_reflns_number_gt                16693
_reflns_number_total             29754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055013xsi20050725_042729.cif
_cod_data_source_block           0518
_cod_original_cell_volume        17494(3)
_cod_database_code               4112060
_diffrn_measurement_total_frames-ccd 2529
_diffrn_measurement_frame_width-ccd 0.2
_diffrn_detector_distance-ccd    5.156
_diffrn_measurement_frame_time-ccd 20
_diffrn_measurement_total_time-ccd 16.51
_diffrn_measurement_frame_size-ccd 512