Highly sensitive and selective fluorescent probe for Fe3+ and hazardous phenol compounds based on a water-stable Zn-based metal‒organic framework in aqueous media
Li, Huijun; He, Yaling; Li, Qingqing; Li, Shaojie; Yi, Zhihao; Xu, Zhouqing; Wang, Yuan; RSC Adv. 7 (2017) 50035–; doi:10.1039/C7RA08427G

data_7229409
_publ_section_title
;
 Highly sensitive and selective fluorescent probe for&#x00A0;Fe3+ and
 hazardous phenol compounds based on a water-stable Zn-based
 metal--organic framework in aqueous media
;
_journal_issue                   79
_journal_name_full               'RSC Adv.'
_journal_page_first              50035
_journal_paper_doi               10.1039/C7RA08427G
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C22.5 H20.5 N5.5 O6.5 Zn'
_chemical_formula_weight         537.31
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-09-15 deposited with the CCDC.
2017-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.197(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.208(3)
_cell_length_b                   13.002(3)
_cell_length_c                   16.101(4)
_cell_measurement_reflns_used    4987
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.78
_cell_measurement_theta_min      2.45
_cell_volume                     2477.6(10)
_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 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15212
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.224
_diffrn_reflns_theta_min         1.887
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.684
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.054
_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         5915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3889
_reflns_number_total             5915
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08427g2.cif
_cod_data_source_block           HPU-1
_cod_original_cell_volume        2477.8(10)
_cod_original_formula_sum        'C22.50 H20.50 N5.50 O6.50 Zn'
_cod_database_code               7229409
_shelx_estimated_absorpt_t_min   0.819
_shelx_estimated_absorpt_t_max   0.868
_shelxl_version_number           2014-3
_shelx_res_checksum              67762
_shelx_fab_checksum              6676