Study on the host–guest interactions between tetramethyl cucurbit[6]uril and 2-heterocyclic-substituted benzimidazoles
Ye, Yanan; Ma, Peihua; Ma, Yue; Yang, Naqin; Chen, Xiaoqian; Yang, Xinan; Shen, Lingyi; Xiao, Xin; RSC Advances 14 (2024) 2652–2658; doi:10.1039/D3RA07810H

data_7248032
_publ_section_title
;
 Study on the host--guest interactions between tetramethyl cucurbit[6]uril
 and 2-heterocyclic-substituted benzimidazoles
;
_journal_issue                   4
_journal_name_full               'RSC Advances'
_journal_page_first              2652
_journal_page_last               2658
_journal_paper_doi               10.1039/D3RA07810H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '3(Cl4 Zn), 2(C40 H44 N24 O12), 2(C13 H10 N2)'
_chemical_formula_sum            'C106 H108 Cl12 N52 O24 Zn3'
_chemical_formula_weight         3115.95
_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
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-10-11
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-10-21 deposited with the CCDC.	2024-01-08 downloaded from the CCDC.
;
_cell_angle_alpha                82.721(2)
_cell_angle_beta                 79.158(2)
_cell_angle_gamma                72.244(2)
_cell_formula_units_Z            2
_cell_length_a                   13.5914(10)
_cell_length_b                   17.2592(12)
_cell_length_c                   33.599(2)
_cell_measurement_reflns_used    9814
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.26
_cell_volume                     7351.8(9)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.0835
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            73865
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.286
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4773
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1629 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.6401.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_description       plate
_exptl_crystal_F_000             3188
_refine_diff_density_max         1.663
_refine_diff_density_min         -0.956
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1751
_refine_ls_number_reflns         25601
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1082
_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^)+(0.1628P)^2^+24.5446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3069
_refine_ls_wR_factor_ref         0.3315
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14978
_reflns_number_total             25601
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra07810h2.cif
_cod_data_source_block           a_a
_cod_original_cell_volume        7351.9(9)
_cod_database_code               7248032
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 Zn0A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn0A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn2) \\sim Ueq, Uanis(Zn0A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: Zn02(0.5) Zn1(0.5) Zn0A(0.5) Zn2(0.5)
5.a Riding coordinates:
 C71(H71A,H71B,H71C)
5.b Ternary CH refined with riding coordinates:
 C76(H76), C77(H77), C16(H16), C36(H36), C83(H83), C10(H10), C11(H11),
 C82(H82), C37(H37), C96(H96), C31(H31), C17(H17), C30(H30), C103(H103),
 C97(H97), C102(H102)
5.c Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C74(H74A,H74B), C8(H8A,H8B), C80(H80A,H80B), C14(H14A,H14B),
 C7(H7A,H7B), C33(H33A,H33B), C79(H79A,H79B), C73(H73A,H73B), C39(H39A,H39B),
 C93(H93A,H93B), C13(H13A,H13B), C04D(H04A,H04B), C19(H19A,H19B), C28(H28A,
 H28B), C20(H20A,H20B), C99(H99A,H99B), C34(H34A,H34B), C40(H40A,H40B),
 C106(H10A,H10B), C27(H27A,H27B), C105(H10C,H10D), C94(H94A,H94B), C100(H10E,
 H10F)
5.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C58(H58), C59(H59), C54(H54), C55(H55), N3(H3), C45(H45), C04P(H04P),
 C41(H41), C42(H42), C51(H51), C52(H52), C48(H48), C49(H49), C50(H50), C66(H66),
  C62(H62), C63(H63), C64(H64), C65(H65)
5.e Fitted hexagon refined as free rotating group:
 C56(C57,C58,C59,C54,C55), C45(C04P,C41,C42,C43,C44), C51(C52,C53,C48,C49,C50),
  C66(C61,C62,C63,C64,C65)
5.f Idealised Me refined as rotating group:
 C70(H70A,H70B,H70C), C5(H5A,H5B,H5C), C24(H24A,H24B,H24C), C88(H88A,H88B,
 H88C), C91(H91A,H91B,H91C), C4(H4A,H4B,H4C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              85785
_shelx_hkl_checksum              92694
_shelx_fab_checksum              24758
_olex2_submission_special_instructions 'No special instructions were received'