Two pH-directed coordination polymers of cadmium isomers based on a semi-rigid polycarboxylic acid: crystal structure and fluorescence sensing of tetracyclines
Li, Shaodong; Li, Mengzhao; Li, Jia; Zhang, Yang; Su, Feng; Ma, Longlong; Wang, Guangyan; Li, Xinlei; Wang, Zhijun; CrystEngComm 27 (2025) 2354–2365; doi:10.1039/D5CE00103J

data_7250061
_publ_section_title
;
 Two pH-directed coordination polymers of cadmium isomers based on a
 semi-rigid polycarboxylic acid: crystal structure and fluorescence
 sensing of tetracyclines
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2354
_journal_page_last               2365
_journal_paper_doi               10.1039/D5CE00103J
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety         'C36 H24 Cd2 N4 O10'
_chemical_formula_sum            'C36 H24 Cd2 N4 O10'
_chemical_formula_weight         897.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-01-24 deposited with the CCDC.	2025-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.130(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.155(2)
_cell_length_b                   17.698(5)
_cell_length_c                   26.296(8)
_cell_measurement_reflns_used    9753
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.78
_cell_volume                     3324.9(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23936
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.047
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_min         3.075
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.110
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5788
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0495
_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^)+(0.1000P)^2^+12.2870P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5573
_reflns_number_total             5788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ce00103j2.cif
_cod_data_source_block           CP-2
_cod_depositor_comments
'Adding full bibliography for 7250060--7250061.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7250061
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.775
_shelx_estimated_absorpt_t_max   0.824
_shelx_res_checksum              6073