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_7719459
_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            'C29 H21 Ca N12 O16'
_chemical_formula_weight         833.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 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                 101.694(5)
_cell_angle_gamma                90.000(5)
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_cell_length_b                   25.832(5)
_cell_length_c                   17.773(5)
_cell_measurement_reflns_used    7775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.34
_cell_volume                     7210(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 1.000
_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  0.0210
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
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_diffrn_reflns_limit_k_min       -30
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_diffrn_reflns_number            19992
_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.517
_exptl_absorpt_coefficient_mu    0.264
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_description       lump
_exptl_crystal_F_000             3416
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.489
_refine_diff_density_min         -0.514
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0485
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+7.6686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1522
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5235
_reflns_number_total             6349
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt01769f2.cif
_cod_data_source_block           shelxl_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7719458--7719460.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7719459
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.925
_shelx_estimated_absorpt_t_max   0.949
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              89367