Post-modification of a MOF through a fluorescent-labeling technology for the selective sensing and adsorption of Ag+ in aqueous solution.
Zhang, Lejie; Jian, Yuan; Wang, Jian; He, Cheng; Li, Xuezhao; Liu, Tao; Duan, Chunying; Dalton transactions (Cambridge, England : 2003) 41 (2012) 10153–10155; doi:10.1039/c2dt30689a

data_7020147
_publ_section_title
;
 Post-modification of a MOF through a fluorescent-labeling technology for
 the selective sensing and adsorption of Ag+ in aqueous solution.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10153
_journal_page_last               10155
_journal_paper_doi               10.1039/c2dt30689a
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C46 H42 N3 O16 Zn2'
_chemical_formula_weight         1023.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           218
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'P -4n 2 3'
_symmetry_space_group_name_H-M   'P -4 3 n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   27.6571(16)
_cell_length_b                   27.6571(16)
_cell_length_c                   27.6571(16)
_cell_measurement_reflns_used    929
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.94
_cell_measurement_theta_min      3.37
_cell_volume                     21155(2)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1049
_diffrn_reflns_av_sigmaI/netI    0.1287
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            98676
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.365
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    0.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3162
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.164
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     159
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(3.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0000P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1157
_reflns_number_gt                1722
_reflns_number_total             6210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30689a.txt
_cod_data_source_block           zhang1
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               7020147