Cucurbit[10]uril-Based Smart Supramolecular Organic Frameworks in Selective Isolation of Metal Cations
Yao, Yu-Qing; Zhang, Ying-Jie; Huang, Chao; Zhu, Qian-Jiang; Tao, Zhu; Ni, Xin-Long; Wei, Gang; Chemistry of Materials 29 (2017) 5468–; doi:10.1021/acs.chemmater.7b01751

data_4002818
_publ_section_title
;
 Cucurbit[10]uril-Based Smart Supramolecular Organic Frameworks in
 Selective Isolation of Metal Cations
;
_journal_issue                   13
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5468
_journal_paper_doi               10.1021/acs.chemmater.7b01751
_journal_volume                  29
_journal_year                    2017
_chemical_formula_moiety         '2(C60 H60 N40 O20), 29(O)'
_chemical_formula_sum            'C120 H120 N80 O69'
_chemical_formula_weight         3786.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2xa'
_space_group_name_H-M_alt        'P 21/m 1 1'
_symmetry_space_group_name_Hall  '-P 2xa'
_symmetry_space_group_name_H-M   'P 21/m 1 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-05-29
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 90.01(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   39.100(8)
_cell_length_b                   16.748(3)
_cell_length_c                   16.501(3)
_cell_measurement_reflns_used    12000
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      1.042
_cell_volume                     10806(4)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BlueIce (McPhillips, et al., 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'ADSC Quantum Detector'
_diffrn_measurement_method       '\p  scans'
_diffrn_radiation_type
'silicon double crystal monochromated synchrotron'
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            137708
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.042
_diffrn_source                   'Australian Synchrotron MX1'
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.4344
_exptl_absorpt_correction_T_min  0.4030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1036 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9277.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_description       block
_exptl_crystal_F_000             3903
_exptl_crystal_size_max          0.035
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.844
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.0282(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1222
_refine_ls_number_reflns         19271
_refine_ls_number_restraints     1218
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.1357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+68.8652P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3568
_refine_ls_wR_factor_ref         0.3649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17433
_reflns_number_total             19271
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm7b01751_si_006.cif
_cod_data_source_block           p2bym_sq
_cod_depositor_comments
'Adding full bibliography for 4002818--4002820.cif.'
_cod_database_code               4002818
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.508(3)
 0.492(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O38(0.5) O25(0.5) O29(0.5)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C4(H4), C9(H9), C12(H12), C20(H20), C22(H22), C25(H25), C26(H26),
 C30(H30), C31(H31), C34(H34), C36(H36), C40(H40), C43(H43), C47(H47), C50(H50),
  C56(H56), C58(H58), C61(H61), C62(H62)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C11(H11A,H11B), C13(H13A,H13B),
 C15(H15A,H15B), C17(H17A,H17B), C19(H19A,H19B), C23(H23A,H23B), C27(H27A,H27B),
  C29(H29A,H29B), C32(H32A,H32B), C37(H37A,H37B), C39(H39A,H39B), C42(H42A,
 H42B), C44(H44A,H44B), C45(H45A,H45B), C49(H49A,H49B), C51(H51A,H51B),
 C53(H53A,H53B), C55(H55A,H55B), C59(H59A,H59B), C63(H63A,H63B), C64(H64A,H64B)
;
_shelx_res_checksum              78868
_shelx_hkl_checksum              19274
_shelx_fab_checksum              97825
_olex2_submission_special_instructions 'No special instructions were received'