Hexamethylcucurbit[3,3]uril-Based Porous Supramolecular Assemblies and Their Adsorption Properties.
Wang, Xin-Xin; Tian, Fei-Yang; Chen, Kai; Zhang, Yun-Qian; Tao, Zhu; Zhu, Qian-Jiang; ACS omega 3 (2018) 9827–9833; doi:10.1021/acsomega.8b00979

data_4515922
_publ_section_title
;
 Hexamethylcucurbit[3,3]uril-Based Porous Supramolecular Assemblies and
 Their Adsorption Properties.
;
_journal_issue                   8
_journal_name_full               'ACS omega'
_journal_page_first              9827
_journal_page_last               9833
_journal_paper_doi               10.1021/acsomega.8b00979
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C42 H97 Cl N24 O36'
_chemical_formula_weight         1549.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                94.8270(10)
_cell_angle_beta                 105.6160(10)
_cell_angle_gamma                110.7170(10)
_cell_formula_units_Z            4
_cell_length_a                   16.4068(10)
_cell_length_b                   21.1877(13)
_cell_length_c                   21.5464(14)
_cell_measurement_reflns_used    9616
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.23
_cell_volume                     6612.0(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_unetI/netI     0.1173
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            60901
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.001
_exptl_absorpt_coefficient_mu    0.124
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_description       block
_exptl_crystal_F_000             2324
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_platon_squeeze_details
;
;
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1423
_refine_ls_number_reflns         29975
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.0830
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1416P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2332
_refine_ls_wR_factor_ref         0.2557
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17557
_reflns_number_total             29975
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00979_si_002.cif
_cod_data_source_block           B
_cod_database_code               4515922
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.950
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              20836
_shelx_hkl_checksum              16155