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_7242108
_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
'Cl7 Zn2, 2(Cl4 Zn), 2(C6 H7 Cl N), 4(H2 O), 2(C40 H44 N24 O12)'
_chemical_formula_sum            'C92 H110 Cl17 N50 O28 Zn4'
_chemical_formula_weight         3228.42
_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_block_doi                 10.5517/ccdc.csd.cc26ft9s
_audit_creation_date             2020-10-12
_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                105.503(9)
_cell_angle_beta                 104.705(8)
_cell_angle_gamma                104.621(5)
_cell_formula_units_Z            2
_cell_length_a                   18.070(3)
_cell_length_b                   21.050(3)
_cell_length_c                   21.095(5)
_cell_measurement_reflns_used    9331
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.34
_cell_volume                     7023(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0444
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            173388
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.349
_diffrn_reflns_theta_min         2.339
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.082
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0753 before and 0.0486 after correction.
The Ratio of minimum to maximum transmission is 0.8518.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_description       block
_exptl_crystal_F_000             3290
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.339
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1730
_refine_ls_number_reflns         34881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0903P)^2^+3.6005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23781
_reflns_number_total             34881
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra09074c3.cif
_cod_data_source_block           mm
_cod_database_code               7242108
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.855
_shelx_estimated_absorpt_t_min   0.737
_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, All O(H,H) groups
2.a Riding coordinates:
 O1(H1A,H1B), O2(H2A,H2B), O15(H15A,H15B), O16(H16A,H16B)
2.b Ternary CH refined with riding coordinates:
 C16(H16), C28(H28), C38(H38), C41(H41), C46(H46), C55(H55), C61(H61),
 C78(H78), C5(H5), C18(H18), C25(H25), C35(H35), C53(H53), C60(H60), C66(H66),
 C76(H76)
2.c Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C29(H29A,H29B), C31(H31A,H31B), C39(H39A,H39B), C45(H45A,H45B),
 C48(H48A,H48B), C50(H50A,H50B), C51(H51A,H51B), C54(H54A,H54B), C59(H59A,H59B),
  C64(H64A,H64B), C84(H84A,H84B), C13(H13A,H13B), C32(H32A,H32B), C37(H37A,
 H37B), C40(H40A,H40B), C42(H42A,H42B), C43(H43A,H43B), C47(H47A,H47B),
 C58(H58A,H58B), C62(H62A,H62B), C65(H65A,H65B), C75(H75A,H75B), C81(H81A,H81B)
2.d Aromatic/amide H refined with riding coordinates:
 C85(H85), C88(H88), C89(H89), C91(H91), C86(H86), C87(H87), C90(H90), C92(H92)
2.e Idealised Me refined as rotating group:
 N50(H50C,H50D,H50E), N49(H49A,H49B,H49C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C80(H80A,H80B,H80C), C83(H83A,H83B,H83C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C77(H77A,H77B,H77C)
;
_shelx_res_checksum              78841
_shelx_fab_checksum              42660
_olex2_submission_special_instructions 'No special instructions were received'