Porous supramolecular assemblies and functional properties of perhydroxylated cucurbit[6]uril and polyoxometallates
Xia, Xi; Ge, Wei Wei; Chen, Haiyong; Tao, Zhu; Zhang, Yunqian; Wei, Gang; Chen, Kai; New Journal of Chemistry 43 (2019) 10297–; doi:10.1039/C9NJ01116A

data_7058448
_publ_section_title
;
 Porous supramolecular assemblies and functional properties of
 perhydroxylated cucurbit[6]uril and polyoxometallates
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10297
_journal_paper_doi               10.1039/C9NJ01116A
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C36 H119 Mo12 N24 O104 P'
_chemical_formula_weight         3734.79
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-05-28 deposited with the CCDC.    2019-05-30 downloaded from the CCDC.
;
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_cell_angle_gamma                120
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_cell_length_b                   18.0014(11)
_cell_length_c                   29.4043(18)
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_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.26
_cell_volume                     8251.9(9)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
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_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
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_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24940
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.986
_diffrn_reflns_theta_min         1.478
_exptl_absorpt_coefficient_mu    1.481
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.255
_exptl_crystal_description       lump
_exptl_crystal_F_000             5562
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.964
_refine_diff_density_min         -3.200
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1991
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_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^)+(0.0439P)^2^+342.9695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1685
_reflns_number_total             1991
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01116a2.cif
_cod_data_source_block           A'
_cod_depositor_comments
'Adding full bibliography for 7058448--7058450.cif.'
_cod_original_cell_volume        8251.9(11)
_cod_database_code               7058448
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.766
_shelx_estimated_absorpt_t_max   0.854
_shelx_res_checksum              43244
_shelx_fab_checksum              42986