Monofunctionalised cucurbit[6]uril synthesis using imidazolium host-guest complexation
Nan Zhao; Gareth O. Lloyd; Oren A. Scherman; Chem.Commun. 48 (2012) 3070–; doi:10.1039/c2cc17433b

data_7107466
_publ_section_title
;
 Monofunctionalised cucurbit[6]uril synthesis using imidazolium host-guest
 complexation
;
_journal_name_full               Chem.Commun.
_journal_page_first              3070
_journal_paper_doi               10.1039/c2cc17433b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C36 H38 N24 Na4 O14, 2(O4 S), 22(H2 O)'
_chemical_formula_sum            'C36 H82 N24 Na4 O44 S2'
_chemical_formula_weight         1711.34
_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                 102.9830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5406(2)
_cell_length_b                   14.3352(3)
_cell_length_c                   19.3242(5)
_cell_measurement_reflns_used    12792
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     3385.14(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21577
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.54
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.226
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from
symmetry-related measurements Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.124
_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     562
_refine_ls_number_reflns         5929
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      2.825
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0908
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1802P)^2^+4.8541P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2671
_refine_ls_wR_factor_ref         0.2815
_reflns_number_gt                4234
_reflns_number_total             5932
_reflns_threshold_expression     >2sigma(I
_cod_data_source_file            c2cc17433b.txt
_cod_data_source_block           CB6-OH
_cod_original_cell_volume        3385.14(12)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7107466