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_7719458
_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            'C45 H37 Ba2 Cl N20 O26'
_chemical_formula_weight         1584.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                90.000(5)
_cell_angle_beta                 109.804(5)
_cell_angle_gamma                90.000(5)
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_cell_length_b                   20.870(5)
_cell_length_c                   19.989(5)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.23
_cell_volume                     5756(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  0.0227
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.173
_diffrn_reflns_theta_min         1.457
_exptl_absorpt_coefficient_mu    1.512
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_description       lump
_exptl_crystal_F_000             3136
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         3.385
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14003
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1051P)^2^+7.2497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1577
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11702
_reflns_number_total             14003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01769f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
'Adding full bibliography for 7719458--7719460.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7719458
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.660
_shelx_estimated_absorpt_t_max   0.752
_shelx_res_checksum              44383