Syntheses of cucurbit[6]uril-based metal-organic rotaxane networks by the anion regulation strategy and their proton conduction properties.
Wu, Xue-Song; Cheng, Dong-Ming; Wang, Xin-Long; Sun, Jing; Zang, Hong-Ying; Su, Zhong-Min; Dalton transactions (Cambridge, England : 2003) 49 (2020) 1747–1751; doi:10.1039/c9dt04172a

data_7703679
_publ_section_title
;
 Syntheses of cucurbit[6]uril-based metal-organic rotaxane networks by the
 anion regulation strategy and their proton conduction properties.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1747
_journal_page_last               1751
_journal_paper_doi               10.1039/c9dt04172a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C34 H40 Cu7 N4 O26, C36 H36 N24 O12, 17(H2 O)'
_chemical_formula_sum            'C70 H110 Cu7 N28 O55'
_chemical_formula_weight         2668.63
_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   mixed
_audit_creation_date             2019-10-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-10-22 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                80.719(5)
_cell_angle_beta                 68.722(5)
_cell_angle_gamma                84.291(5)
_cell_formula_units_Z            1
_cell_length_a                   12.758(5)
_cell_length_b                   14.636(5)
_cell_length_c                   14.677(5)
_cell_measurement_reflns_used    9510
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.059
_cell_measurement_theta_min      2.650
_cell_volume                     2517.8(16)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36674
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.081
_diffrn_reflns_theta_max         25.081
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1369
_refine_diff_density_max         1.085
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         8879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0592
_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^)+(0.0901P)^2^+7.3623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1788
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6430
_reflns_number_total             8879
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt04172a2.cif
_cod_data_source_block           2
_cod_database_code               7703679
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(O4WA)=Sof(H4WC)=Sof(H4WD)=1-FVAR(1)
 Sof(O4W)=Sof(H4WA)=Sof(H4WB)=FVAR(1)
 Fixed Sof: O7W(0.5) H7WA(0.5) H7WB(0.5) O8W(0.5) O8WA(0.5)
3.a Riding coordinates:
 O1(H1A,H1B), O5(H5A,H5B), O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB),
 O5W(H5WA,H5WB), O6W(H6WA,H6WB), O7W(H7WA,H7WB), O4W(H4WA,H4WB), O4WA(H4WC,H4WD)
3.b Ternary CH refined with riding coordinates:
 C18(H18), C16(H16), C21(H21), C29(H29), C30(H30), C19(H19), C17(H17),
 C20(H20), C34(H34), C33(H33)
3.c Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C13(H13A,H13B), C23(H23A,H23B), C11(H11A,H11B), C25(H25A,H25B),
 C7(H7A,H7B), C9(H9A,H9B), C8(H8A,H8B), C6(H6A,H6B), C27(H27A,H27B), C15(H15A,
 H15B)
3.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C1(H1), C3(H3), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'