Carboxylate ligand-directed synthesis of cucurbit[5]uril-based coordination polymers for the detection of norfloxacin.
Cao, Jia; Gu, Jia-Yu; Ding, Wen-Ya; Chen, Xin-Ran; Hua, Zi-Yi; Chen, Kai; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15197–15205; doi:10.1039/d5dt01769f

data_7719460
_publ_section_title
;
 Carboxylate ligand-directed synthesis of cucurbit[5]uril-based
 coordination polymers for the detection of norfloxacin.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15197
_journal_page_last               15205
_journal_paper_doi               10.1039/d5dt01769f
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'C76 H66 Ba4 Cl4 N40 O33'
_chemical_formula_weight         2758.84
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      2.21
_cell_volume                     12669(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_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     0.71073
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_diffrn_reflns_av_unetI/netI     0.1458
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       27
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_diffrn_reflns_limit_k_max       48
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_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            76267
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.412
_diffrn_reflns_theta_min         1.517
_exptl_absorpt_coefficient_mu    1.392
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       lump
_exptl_crystal_F_000             5432
_refine_diff_density_max         1.272
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.97(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1451
_refine_ls_number_reflns         25835
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0681
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+35.2200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1314
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                12672
_reflns_number_total             25835
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01769f2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7719458--7719460.cif.'
_cod_original_cell_volume        12670(4)
_cod_database_code               7719460
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              67369
_shelx_fab_checksum              92176