Design and Synthesis of Self-assembly Supramolecular Entities Based on Noncovalent Interaction of Cucurbit[5]uril, Metal Ions, and Hydroxybenzene or Its Derivatives
Feng, Xing; Du, Hao; Chen, Kai; Xiao, Xin; Luo, Shi-Xia; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu; Zhang, Xiao-Yi; Wei, Gang; Crystal Growth & Design 10 (2010) 2901–; doi:10.1021/cg901309b

data_4502503
_publ_section_title
;
 Design and Synthesis of Self-assembly Supramolecular Entities Based on
 Noncovalent Interaction of Cucurbit[5]uril, Metal Ions, and
 Hydroxybenzene or Its Derivatives
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2901
_journal_paper_doi               10.1021/cg901309b
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C42 H56 K2 N22 O27'
_chemical_formula_weight         1379.29
_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                 91.711(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.997(3)
_cell_length_b                   16.249(4)
_cell_length_c                   14.099(3)
_cell_measurement_temperature    223(2)
_cell_volume                     2747.2(11)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker Apex2 CCD Detector'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18796
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.9166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2005)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         9128
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.110
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^+1.2420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                7930
_reflns_number_total             9128
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901309b_si_001.cif
_cod_data_source_block           complex_F
_cod_original_cell_volume        2747.5(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4502503