Effects of the recognition sites of MOFs on turn-off fluorescence detection of Fe3+
Li, Senlin; Gu, Yanan; Zhao, Bo; Cai, Haocheng; Zhao, Zhuo; Sun, Qiaozhen; Zhang, Bingguang; CrystEngComm 26 (2024) 6126–6133; doi:10.1039/D4CE00899E

data_7249427
_publ_section_title
;
 Effects of the recognition sites of MOFs on turn-off fluorescence
 detection of Fe3+
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              6126
_journal_page_last               6133
_journal_paper_doi               10.1039/D4CE00899E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C21 H18 Cd N4 O5 S, 2.5(H2 O)'
_chemical_formula_sum            'C21 H23 Cd N4 O7.5 S'
_chemical_formula_weight         595.89
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-03-07 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8020(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1116(7)
_cell_length_b                   14.8127(9)
_cell_length_c                   15.3395(9)
_cell_measurement_reflns_used    15042
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.116
_cell_measurement_theta_min      2.489
_cell_volume                     2471.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD Area Detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12353
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.713
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  0.6521
_exptl_absorpt_correction_T_min  0.6445
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.660
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         4341
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0683P)^2^+2.7559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3718
_reflns_number_total             4341
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ce00899e2.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7249427--7249428.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C21 H23 Cd N4 O7.50 S'
_cod_database_code               7249427
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              40578
_shelx_hkl_checksum              54476