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_4112061
_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), (C17 H21 N7 O), I2.4, (H2 O)13.2, (H3 O)0.4'
_chemical_formula_sum            'C65 H96.54 I2.41 N39 O30.56'
_chemical_formula_weight         2219.18
_chemical_name_common            'CB8 diammonium diodide hydrate'
_chemical_name_systematic
;
CB8 diammonium diodide hydrate

;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 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
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_cell_length_b                   27.964(3)
_cell_length_c                   25.423(2)
_cell_measurement_reflns_used    7246
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      2.3
_cell_volume                     8898.0(15)
_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      193(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      NFRAMES=606,606,606,50
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass capillary'
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_diffrn_orient_matrix_UB_12      0.0303912
_diffrn_orient_matrix_UB_13      -0.0192796
_diffrn_orient_matrix_UB_21      -0.0781638
_diffrn_orient_matrix_UB_22      0.0044698
_diffrn_orient_matrix_UB_23      -0.0064807
_diffrn_orient_matrix_UB_31      -0.0062566
_diffrn_orient_matrix_UB_32      0.0183080
_diffrn_orient_matrix_UB_33      0.0336667
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0536
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            42731
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.16
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             4527
_exptl_crystal_id                Isaacs
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.185
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.403
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details '(Flack, 1983)'
_refine_ls_abs_structure_Flack   0.33(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1138
_refine_ls_number_reflns         43080
_refine_ls_number_restraints     2340
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.04P)^2^+18.15P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         4.363
_reflns_number_gt                30509
_reflns_number_total             43080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja055013xsi20050725_042759.cif
_cod_data_source_block           1214
_cod_original_cell_volume        8898.2(14)
_cod_database_code               4112061
_diffrn_measurement_total_frames-ccd 1868
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.990
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 15.6
_diffrn_measurement_frame_size-ccd 512