4,4′-Biphenyldisulfonic acid induced coordination polymers of symmetrical tetramethyl cucurbit[6]uril with alkaline-earth metals for detection of antibiotics
Chen, Kai; Zhu, Zhao-Qiang; Zhang, Ming-Hui; Yang, Xiang; Li, Jie; Chen, Chen; Redshaw, Carl; CrystEngComm 25 (2023) 961–970; doi:10.1039/D2CE01470J

data_7246156
_publ_section_title
;
 4,4&#x2032;-Biphenyldisulfonic acid induced coordination polymers of
 symmetrical tetramethyl cucurbit[6]uril with alkaline-earth metals for
 detection of antibiotics
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              961
_journal_page_last               970
_journal_paper_doi               10.1039/D2CE01470J
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C64 H60 Ba2 N24 O31 S4'
_chemical_formula_weight         2064.28
_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_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-31 deposited with the CCDC.	2023-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                106.089(5)
_cell_angle_beta                 104.520(5)
_cell_angle_gamma                103.928(5)
_cell_formula_units_Z            2
_cell_length_a                   15.569(5)
_cell_length_b                   17.153(5)
_cell_length_c                   19.580(5)
_cell_measurement_reflns_used    7354
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.18
_cell_measurement_theta_min      2.26
_cell_volume                     4585(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25967
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.310
_exptl_absorpt_coefficient_mu    1.033
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       lump
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         16088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0377
_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^)+(0.0539P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12276
_reflns_number_total             16088
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01470j2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7246155--7246157.cif.'
_cod_database_code               7246156
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              62356
_shelx_hkl_checksum              53507
_platon_squeeze_void_probe_radius 1.20