Fluorescent Aromatic Tag-Functionalized MOFs for Highly Selective Sensing of Metal Ions and Small Organic Molecules.
Zhao, Si-Si; Yang, Jin; Liu, Ying-Ying; Ma, Jian-Fang; Inorganic chemistry 55 (2016) 2261–2273; doi:10.1021/acs.inorgchem.5b02666

data_4347046
_publ_section_title
;
 Fluorescent Aromatic Tag-Functionalized MOFs for Highly Selective Sensing
 of Metal Ions and Small Organic Molecules.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2261
_journal_page_last               2273
_journal_paper_doi               10.1021/acs.inorgchem.5b02666
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C67 H72 N O24 Zn2'
_chemical_formula_sum            'C67 H72 N O24 Zn2'
_chemical_formula_weight         1406.00
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                78.684(6)
_cell_angle_beta                 83.297(6)
_cell_angle_gamma                72.579(7)
_cell_formula_units_Z            2
_cell_length_a                   13.3690(11)
_cell_length_b                   16.1200(13)
_cell_length_c                   16.4590(11)
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1141
_cell_measurement_theta_min      2.9019
_cell_volume                     3312.2(5)
_computing_cell_refinement       CrysAlis
_computing_data_collection       'CrysAlis (Oxford Diffraction, 2006)'
_computing_data_reduction        CrysAlis
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R Ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1539
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19615
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.36
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_T_max  0.8555
_exptl_absorpt_correction_T_min  0.8241
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1466
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
;
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     805
_refine_ls_number_reflns         11368
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.2159
_refine_ls_R_factor_gt           0.1238
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2576
_refine_ls_wR_factor_ref         0.2978
_reflns_number_gt                4464
_reflns_number_total             11368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02666_si_002.cif
_cod_data_source_block           Compound-1
_cod_original_cell_volume        3312.2(4)
_cod_database_code               4347046