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

data_7104169
_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         '3(C60 H60 N40 O20), 72(H2 O)'
_chemical_formula_sum            'C180 H324 N120 O132'
_chemical_formula_weight         6281.59
_chemical_name_common            'Cucurbit(10)uril tetraicosa-hydrate'
_chemical_name_systematic
;
Cucurbit[10]uril tetraicosa-hydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                71.062(3)
_cell_angle_beta                 67.767(3)
_cell_angle_gamma                75.432(3)
_cell_formula_units_Z            1
_cell_length_a                   21.170(3)
_cell_length_b                   21.265(3)
_cell_length_c                   23.329(4)
_cell_measurement_reflns_used    4602
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.1
_cell_measurement_theta_min      2.2
_cell_volume                     9095(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XSHEL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.33
_diffrn_detector_type            'Bruker Smart1000'
_diffrn_measured_fraction_theta_full 0.903
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measurement_details      606,434
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'in mother liquer, 0.3mm glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.0144981
_diffrn_orient_matrix_UB_12      0.0257151
_diffrn_orient_matrix_UB_13      0.0331049
_diffrn_orient_matrix_UB_21      0.0041585
_diffrn_orient_matrix_UB_22      -0.0430495
_diffrn_orient_matrix_UB_23      0.0333468
_diffrn_orient_matrix_UB_31      0.0493383
_diffrn_orient_matrix_UB_32      0.0034567
_diffrn_orient_matrix_UB_33      -0.0093201
_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  0.1133
_diffrn_reflns_av_sigmaI/netI    0.1348
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21365
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         2.16
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             3300
_exptl_crystal_id                'Isaacs CB10'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_platon_squeeze_details
;
Electrons count in the void is equivalent to ~53 water molecules
giving total composition 3CB10*72H2O z=1 or CB10*24H2O z=3.
;
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.00245(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1772
_refine_ls_number_reflns         21365
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1174
_refine_ls_R_factor_gt           0.0870
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.03P)^2^+13.3P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1976
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                11972
_reflns_number_total             21365
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814897j.txt
_cod_data_source_block           1297
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7104169
_diffrn_measurement_total_frames-ccd 1040
_diffrn_measurement_frame_width-ccd 0.3
_diffrn_detector_distance-ccd    4.958
_diffrn_measurement_frame_time-ccd 23
_diffrn_measurement_total_time-ccd 8.71
_diffrn_measurement_frame_size-ccd 512