Highly symmetric columnar channels in metal-free cucurbit[n]uril hydrate crystals (n = 6, 8)
Bardelang, David; Udachin, Konstantin A.; Leek, Donald M.; Ripmeester, John A.; CrystEngComm 9 (2007) 973–; doi:10.1039/b711285h

data_7203095
_publ_section_title
;
 Highly symmetric columnar channels in metal-free cucurbit[n]uril
 hydrate crystals (n = 6, 8)
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              973
_journal_paper_doi               10.1039/b711285h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C48 H168 N40 O100'
_chemical_formula_weight         2906.22
_chemical_name_systematic
;
?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m 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            2
_cell_length_a                   24.0685(6)
_cell_length_b                   24.0685(6)
_cell_length_c                   10.9542(6)
_cell_measurement_temperature    100(2)
_cell_volume                     6345.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0074
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            90650
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_T_max  0.9710
_exptl_absorpt_correction_T_min  0.9297
_exptl_absorpt_correction_type   multi-scal
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.736
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.129
_refine_ls_extinction_coef       0.006(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   1.744
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         1449
_refine_ls_number_restraints     339
_refine_ls_restrained_S_all      1.729
_refine_ls_R_factor_all          0.1262
_refine_ls_R_factor_gt           0.1181
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3212
_refine_ls_wR_factor_ref         0.3465
_reflns_number_gt                1233
_reflns_number_total             1449
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711285h.txt
_cod_data_source_block           dav17
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               7203095