Cucurbit[n]uril-Polyoxoanion Hybrids
Xikui Fang; Paul Kögerler; Lyle Isaacs; Sayaka Uchida; Noritaka Mizuno; Journal of the American Chemical Society 131 (2009) 432–433; doi:10.1021/ja807751b

data_4103776
_publ_section_title
;
 Cucurbit[n]uril-Polyoxoanion Hybrids
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              432
_journal_page_last               433
_journal_paper_doi               10.1021/ja807751b
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C36 H92 K12 N24 O82 V18'
_chemical_formula_weight         3559.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.761(2)
_cell_length_b                   39.761(2)
_cell_length_c                   14.6366(10)
_cell_measurement_reflns_used    8653
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.413
_cell_measurement_theta_min      2.172
_cell_volume                     23140(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.1285
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            134507
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_T_max  0.8455
_exptl_absorpt_correction_T_min  0.7607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             14192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.181
_refine_ls_extinction_coef       0.00009(2)
_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   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         14619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0898
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0927P)^2^+295.1586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2204
_refine_ls_wR_factor_ref         0.2370
_reflns_number_gt                9882
_reflns_number_total             14619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja807751b_si_002.cif
_cod_data_source_block           xf04s
_cod_original_cell_volume        23139(2)
_cod_database_code               4103776