Supramolecular assembly from decavanadate anion and decamethylcucurbit[5]uril
Lin, Jing-Xiang; Lü, Jian; Cao, Rong; Chen, Jiu-Tong; Su, Cheng-Yong; Dalton Transactions  (2009) 1101–1103; doi:10.1039/b817537n

data_7000486
_publ_section_title
;
 Supramolecular assembly from decavanadate anion and
 decamethylcucurbit[5]uril
;
_journal_issue                   7
_journal_name_full               'Dalton Transactions'
_journal_page_first              1101
_journal_page_last               1103
_journal_paper_doi               10.1039/b817537n
_journal_year                    2009
_chemical_formula_sum            'C80 H170 Li4 N40 O82 V10'
_chemical_formula_weight         3538.76
_chemical_name_common            monoclinic
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 100.5560(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4177(2)
_cell_length_b                   17.5174(2)
_cell_length_c                   24.9683(2)
_cell_measurement_reflns_used    10860
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      63.1061
_cell_measurement_theta_min      3.0933
_cell_volume                     7059.24(13)
_computing_cell_refinement       'SHELXS-97 (Sheldrick, 1990)'
_computing_data_collection       'SHELXS-97 (Sheldrick, 1990)'
_computing_data_reduction        'SHELXS-97 (Sheldrick, 1990)'
_computing_molecular_graphics    'SHELXS-97 (Sheldrick, 1990)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22445
_diffrn_reflns_theta_full        63.19
_diffrn_reflns_theta_max         63.19
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    6.160
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.474
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1096
_refine_ls_number_reflns         11007
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1396
_refine_ls_wR_factor_ref         0.1461
_reflns_number_gt                8620
_reflns_number_total             11007
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b817537n.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7000486