A calixarene-based coordination cage as an efficient luminescent sensor for Fe3+, MnO4−, NB and 2,4-DNP in aqueous medium
Zhang, Jiamao; Deng, Yue; Wang, Shentang; Yang, Jun; Hu, Shanshan; CrystEngComm 25 (2023) 1495–1500; doi:10.1039/D2CE01508K

data_7246244
_publ_section_title
;
 A calixarene-based coordination cage as an efficient luminescent sensor
 for Fe3+, MnO4&#x2212;, NB and 2,4-DNP in aqueous medium
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1495
_journal_page_last               1500
_journal_paper_doi               10.1039/D2CE01508K
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C312 H300 Mg24 O78 S24'
_chemical_formula_weight         6650.38
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-02 deposited with the CCDC.	2023-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   26.170(5)
_cell_length_c                   43.516(14)
_cell_measurement_reflns_used    9589
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.17
_cell_measurement_theta_min      2.24
_cell_volume                     29803(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0640
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -51
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_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.445
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    0.741
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6936
_refine_diff_density_max         1.392
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1426P)^2^+43.7305P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2404
_refine_ls_wR_factor_ref         0.2535
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10326
_reflns_number_total             13197
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01508k2.cif
_cod_data_source_block           c25_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7246244.cif.'
_cod_original_cell_volume        29802(15)
_cod_database_code               7246244
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              21596
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