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_4347045
_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         'C84 H84 N2 O20 Zn'
_chemical_formula_sum            'C84 H84 N2 O20 Zn'
_chemical_formula_weight         1506.90
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.079(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.694(2)
_cell_length_b                   15.8734(11)
_cell_length_c                   18.5692(15)
_cell_measurement_reflns_used    2235
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.1760
_cell_measurement_theta_min      2.9895
_cell_volume                     7666.8(11)
_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      298(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14137
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    0.395
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.9112
_exptl_absorpt_process_details
;
CrysAlis (Oxford Diffraction, 2006) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         6826
_refine_ls_number_restraints     41
_refine_ls_restrained_S_all      1.179
_refine_ls_R_factor_all          0.1485
_refine_ls_R_factor_gt           0.0926
_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^)+(0.1006P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2247
_refine_ls_wR_factor_ref         0.2469
_reflns_number_gt                3471
_reflns_number_total             6826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02666_si_003.cif
_cod_data_source_block           Compound-2
_cod_original_cell_volume        7666.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4347045