Cucurbit[8]uril-Assisted Nucleophilic Reaction: A Unique Supramolecular Approach for Cyanide Detection and Removal from Aqueous Solution.
Shen, Hongqun; Liu, Chun; Zheng, Jun; Tao, Zhu; Nie, Haigen; Ni, Xin-Long; ACS applied materials & interfaces 13 (2021) 55463–55469; doi:10.1021/acsami.1c17666

data_4519123
_publ_section_title
;
 Cucurbit[8]uril-Assisted Nucleophilic Reaction: A Unique Supramolecular
 Approach for Cyanide Detection and Removal from Aqueous Solution.
;
_journal_issue                   46
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              55463
_journal_page_last               55469
_journal_paper_doi               10.1021/acsami.1c17666
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety
'C48 H48 N32 O16, C18 H13.72 N3, 2(Cl), Cl4 Zn'
_chemical_formula_sum            'C66 H61.72 Cl6 N35 O16 Zn'
_chemical_formula_weight         1879.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.775(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.2471(10)
_cell_length_b                   26.9246(15)
_cell_length_c                   21.8712(10)
_cell_measurement_reflns_used    9384
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.36
_cell_volume                     9907.4(9)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      210.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1061
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            226376
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.358
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1170 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.8094.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3851
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.222
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1163
_refine_ls_number_reflns         17416
_refine_ls_number_restraints     797
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1196P)^2^+5.8312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12546
_reflns_number_total             17416
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c17666_si_002.cif
_cod_data_source_block           20210807shq9q8zncl21_0m_a_sq_sq_s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4519123
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.944
_shelx_estimated_absorpt_t_min   0.931
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C65-C66
 1.54 with sigma of 0.02
 C66A-N34A
 1.12 with sigma of 0.02
3. Rigid bond restraints
 C58, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C62, C63
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C64, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(C49) = Uanis(C49A)
Uanis(C57) = Uanis(C57A)
Uanis(C66) = Uanis(C66A)
Uanis(C67) = Uanis(C67)
Uanis(N34) = Uanis(N34A)
Uanis(N35) = Uanis(N35A)
5. Others
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C56A)=Sof(H56A)=Sof(C57A)=
 Sof(H57A)=Sof(C66A)=Sof(C67A)=Sof(N34A)=Sof(N35A)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C56)=Sof(H56)=Sof(C57)=Sof(H57)=
 Sof(H64)=Sof(C66)=Sof(C67)=Sof(N34)=Sof(N35)=FVAR(1)
 Sof(Cl0A)=1-FVAR(2)
 Sof(Cl6)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C11(H11), C16(H16), C17(H17), C22(H22), C23(H23),
 C28(H28), C29(H29), C34(H34), C35(H35), C40(H40), C41(H41), C46(H46), C47(H47)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C7(H7A,H7B), C8(H8A,H8B), C13(H13A,H13B), C14(H14A,
 H14B), C19(H19A,H19B), C20(H20A,H20B), C25(H25A,H25B), C26(H26A,H26B),
 C31(H31A,H31B), C32(H32A,H32B), C37(H37A,H37B), C38(H38A,H38B), C43(H43A,H43B),
  C44(H44A,H44B)
6.c Aromatic/amide H refined with riding coordinates:
 C50(H50), C51(H51), C52(H52), C54(H54), C56(H56), C56A(H56A), C57(H57),
 C57A(H57A), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64)
6.d Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C), C49A(H49D,H49E,H49F)
;
_shelx_res_checksum              13667
_shelx_hkl_checksum              48102
_shelx_fab_checksum              30163
_olex2_submission_special_instructions 'No special instructions were received'