Host‒guest modes and supramolecular frameworks of complexes of tetramethyl cucurbit[6]uril with 4-chloroaniline and 4,4′-diaminostilbene
Meng, Ye; Zhao, Weiwei; Zheng, Jun; Jiang, Daofa; Gao, Jie; Jin, Yanmei; Ma, Peihua; RSC Advances 11 (2021) 3470–3475; doi:10.1039/D0RA09074C

data_7242109
_publ_section_title
;
 Host--guest modes and supramolecular frameworks of complexes of
 tetramethyl cucurbit[6]uril with 4-chloroaniline and
 4,4&#x2032;-diaminostilbene
;
_journal_issue                   6
_journal_name_full               'RSC Advances'
_journal_page_first              3470
_journal_page_last               3475
_journal_paper_doi               10.1039/D0RA09074C
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         '2(Cl4 Zn), C40 H44 N24 O12, 2(C14 H16 N2)'
_chemical_formula_sum            'C68 H76 Cl8 N28 O12 Zn2'
_chemical_formula_weight         1891.90
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26ftbt
_audit_creation_date             2020-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-17 deposited with the CCDC.	2021-01-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.417(14)
_cell_angle_beta                 100.443(15)
_cell_angle_gamma                107.344(14)
_cell_formula_units_Z            1
_cell_length_a                   11.664(5)
_cell_length_b                   14.379(7)
_cell_length_c                   15.558(7)
_cell_measurement_reflns_used    7068
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.36
_cell_measurement_theta_min      2.46
_cell_volume                     2359.5(19)
_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      273.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1199
_diffrn_reflns_av_unetI/netI     0.1314
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29953
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.382
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1647 before and 0.0925 after correction.
The Ratio of minimum to maximum transmission is 0.7851.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         8260
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.1182
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3377
_refine_ls_wR_factor_ref         0.3755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3838
_reflns_number_total             8260
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09074c3.cif
_cod_data_source_block           m_sq
_cod_original_cell_volume        2359.4(19)
_cod_database_code               7242109
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.795
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C28-C28_$1 = C21-C21_$2
 1.34 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C13(H13), C14(H14)
4.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C16(H16A,H16B), C18(H18A,H18B),
 C20(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C21(H21), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C30(H30),
 C31(H31), C33(H33), C34(H34)
4.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C12(H12A,H12B,H12C), N1(H1A,H1B,H1C), N14(H14A,H14B,H14C)
;
_shelx_res_checksum              74851
_shelx_fab_checksum              1702
_olex2_submission_special_instructions 'No special instructions were received'