Ultrastable cucurbit[6]uril-based multifunctional supramolecular assembly for efficient detection of nitroaromatic compounds and antibiotics
Guo, Jing; Shi, Lulu; Liu, Mei; New Journal of Chemistry 45 (2021) 18221–18228; doi:10.1039/D1NJ03509F

data_7060956
_publ_section_title
;
 Ultrastable cucurbit[6]uril-based multifunctional supramolecular assembly
 for efficient detection of nitroaromatic compounds and antibiotics
;
_journal_issue                   38
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18221
_journal_page_last               18228
_journal_paper_doi               10.1039/D1NJ03509F
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         '2(C18 H14 N2 O10 S2 Zn), 3(C36 H36 N24 O12)'
_chemical_formula_sum            'C144 H136 N76 O56 S4 Zn2'
_chemical_formula_weight         4086.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-05 deposited with the CCDC.	2021-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.774(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   31.654(5)
_cell_length_b                   20.851(3)
_cell_length_c                   15.488(2)
_cell_measurement_reflns_used    9307
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      50.69
_cell_measurement_theta_min      2.54
_cell_volume                     10187(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24290
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        50.741
_diffrn_reflns_theta_max         50.741
_diffrn_reflns_theta_min         2.540
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         5557
_refine_ls_number_restraints     636
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.1128
_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^)+(0.1242P)^2^+139.5486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2992
_refine_ls_wR_factor_ref         0.3096
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4704
_reflns_number_total             5557
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03509f2.cif
_cod_data_source_block           lium1_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7060956.cif.'
_cod_original_cell_volume        10186(3)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               7060956
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.808
_shelx_estimated_absorpt_t_max   0.890
_shelx_res_checksum              64921
_shelx_fab_checksum              8921