Host‒guest complexes of cucurbit[8]uril with some pentaerythritol derivative guests
Li, Xian-Mei; Fan, Fan; Lu, Jing-Song; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Lawrance, Geofferey A.; Wei, Gang; New Journal of Chemistry 35 (2011) 1088–; doi:10.1039/c0nj00752h

data_7052606
_publ_section_title
;
 Host--guest complexes of cucurbit[8]uril with some pentaerythritol
 derivative guests
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1088
_journal_paper_doi               10.1039/c0nj00752h
_journal_volume                  35
_journal_year                    2011
_chemical_absolute_configuration unk
_chemical_formula_sum            'C66 H104 Br2 N34 O34'
_chemical_formula_weight         2077.67
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 90.915(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.139(5)
_cell_length_b                   21.311(5)
_cell_length_c                   22.340(6)
_cell_measurement_temperature    223(2)
_cell_volume                     8635(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            57993
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.91
_exptl_absorpt_coefficient_mu    1.047
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.8065
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4336
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2190
_refine_ls_number_reflns         27095
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0973P)^2^+0.6803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1571
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                21101
_reflns_number_total             27095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0nj00752h.txt
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7052606