Highly selective absorption of polychloromethanes in perhydroxylated cucurbit[6]uril-based supramolecular assemblies
Xia, Xi; Chen, Kai; Yao, Yu-Qing; Shan, Chun-Yan; Tao, Zhu; Zhang, Yun-Qian; Zhou, QingDi; Wei, Gang; New Journal of Chemistry 42 (2018) 802–; doi:10.1039/C7NJ03446F

data_7056779
_publ_section_title
;
 Highly selective absorption of polychloromethanes in perhydroxylated
 cucurbit[6]uril-based supramolecular assemblies
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              802
_journal_paper_doi               10.1039/C7NJ03446F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C36 H36 N24 O24, 22(H2 O)'
_chemical_formula_sum            'C36 H80 N24 O46'
_chemical_formula_weight         1585.24
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-15 deposited with the CCDC.
2017-12-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 100.105(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.359(12)
_cell_length_b                   21.896(12)
_cell_length_c                   18.644(12)
_cell_measurement_temperature    223(2)
_cell_volume                     6173(7)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart 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  0.0871
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32217
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9783
_exptl_absorpt_correction_T_min  0.9647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       0.014(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   1.478
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.478
_refine_ls_R_factor_all          0.1694
_refine_ls_R_factor_gt           0.1295
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3802
_refine_ls_wR_factor_ref         0.4026
_reflns_number_gt                3435
_reflns_number_total             5494
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7nj03446f2.cif
_cod_data_source_block           B
_cod_depositor_comments
'Adding full bibliography for 7056778--7056779.cif.'
_cod_original_cell_volume        6172(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7056779