Cucurbit[n]urils: from mechanism to structure and function.
Isaacs, Lyle; Chemical communications (Cambridge, England) 34 (2009) 619–629; doi:10.1039/b814897j

data_7104168
_publ_section_title
;
 Cucurbit[n]urils: from mechanism to structure and function.
;
_journal_issue                   6
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              619
_journal_page_last               629
_journal_paper_doi               10.1039/b814897j
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety
'(C60 H60 N40 O20), (C17 H21 N7 O), (I)2, (H2 O)21.66'
_chemical_formula_sum            'C77 H124.32 I2 N47 O42.66'
_chemical_formula_weight         2644.96
_chemical_name_common            'CB10 diamine diiodide hydrate'
_chemical_name_systematic
;
CB10 diamine diiodide hydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 91.072(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.840(3)
_cell_length_b                   18.260(4)
_cell_length_c                   37.925(7)
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      20.7
_cell_measurement_theta_min      2.3
_cell_volume                     11660(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      223(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0055687
_diffrn_orient_matrix_UB_12      -0.0545091
_diffrn_orient_matrix_UB_13      -0.0002200
_diffrn_orient_matrix_UB_21      -0.0140331
_diffrn_orient_matrix_UB_22      0.0010215
_diffrn_orient_matrix_UB_23      0.0255032
_diffrn_orient_matrix_UB_31      -0.0574571
_diffrn_orient_matrix_UB_32      0.0051749
_diffrn_orient_matrix_UB_33      -0.0067174
_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  0.0869
_diffrn_reflns_av_sigmaI/netI    0.0798
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            69925
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.29
_diffrn_source_current           5
_diffrn_source_voltage           20
_diffrn_standards_decay_%        0.05
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       prism
_exptl_crystal_F_000             5451
_exptl_crystal_id                'Isaacs CB10+'
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.083
_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     1802
_refine_ls_number_reflns         15227
_refine_ls_number_restraints     532
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1774
_refine_ls_R_factor_gt           0.0994
_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^)+(0.04P)^2^+86.5P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2191
_refine_ls_wR_factor_ref         0.2650
_reflns_number_gt                7756
_reflns_number_total             15227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814897j.txt
_cod_data_source_block           1244
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7104168
_diffrn_measurement_total_frames-ccd 1868
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.99
_diffrn_measurement_frame_time-ccd 45
_diffrn_measurement_total_time-ccd 27.1
_diffrn_measurement_frame_size-ccd 512